Identification CAS Number 475-31-0 Name Glycocholic acid Synonyms 3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid N-(carboxymethyl)amide Cholylglycine N-(3α,7α,12α-Trihydroxy-24-oxocholan-24-yl)-glycine molecular structure SMILES C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C StdInChI: InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 StdInChIKey RFDAIACWWDREDC-FRVQLJSFSA-N Beilstein Registry Number 2955826 MDL Number MFCD06408004 Molecular Formula C26H43NO6 Molecular Weight 465.63 Properties Appearance Off-white to white solid Boiling Point 692.042 °C at 760 mmHg Flash Point 372.334 °C Density 1.213 g/ml Safety…
Tris(2-methylphenyl)phosphine CAS 6163-58-2
Identification CAS Number 6163-58-2 Name Tris(2-methylphenyl)phosphine Synonyms Phosphine, tri-o-tolyl- phosphine, tris(2-methylphenyl)- tri(2-methylphenyl)phosphine Tri-o-tolylphosphine Tris(2-methylphenyl)phosphine tris(o-tolyl)phosphine Phosphine, tri-o-tolyl- (8CI) Phosphine, tris (2-methylphenyl)- tri(o-tolyl)phosphine Tri-ortho-toylphosphine Tri-o-Tolyl phosphine Trio-tolylphosphine Tri-o-tolylphosphine99% tris(2-methylphenyl)phosphane Tris(2-tolyl)phosphine Molecular Structure SMILES c3(c(P(c1ccccc1C)c2ccccc2C)cccc3)C StdInChI InChI=1S/C21H21P/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3/h4-15H,1-3H3 StdInChIKey COIOYMYWGDAQPM-UHFFFAOYSA-N MDL Number MFCD00008514 Molecular Formula C21H21P Molecular Weight 304.37 Properties Appearance Off-white solid Melting Point 120-124 ºC Flash…
Boc-L-AcPEC CAS 151907-80-1
Identification CAS Number 151907-80-1 Name Boc-L-AcPEC Synonyms (1R,4S)-4-(tert-Butoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid (1R,4S)-4-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-cyclopentene-1-carboxylic acid Molecular Structure SMILES O=C(O)[C@H]1C=C/[C@@H](NC(=O)OC(C)(C)C)C1 StdInChI InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h4-5,7-8H,6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m0/s1 StdInChIKey WOUNTSATDZJBLP-JGVFFNPUSA-N Molecular Formula C11H17NO4 Molecular Weight 227.26 Beilstein Registry Number 6177417 MDL Number MFCD00211288 Properties Appearance White powder Optical Activity [α]20/D +48.5±2°, c = 1% in methanol Refractive Index 1.515 Boiling Point 382.284 °C at 760 mmHg Flash…
Sorafenib intermediate CAS 327-78-6
Identification CAS Number 327-78-6 Name 4-Chloro-3-(trifluoromethyl)phenyl isocyanate Synonyms Intermediate of Sorafenib Molecular Structure SMILES FC(F)(F)c1cc(N=C=O)ccc1Cl StdInChI InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H StdInChIKey NBJZEUQTGLSUOB-UHFFFAOYSA-N Molecular Formula C8H3ClF3NO Molecular Weight 221.56 MDL Number MFCD00013874 Properties Appearance White to off-white crystal Refractive Index 1.487 Boiling Point 86-90 °C/14 mmHg(lit.) Melting Point 40-42 °C(lit.) Flash Point 99 °C Density 1.4 g/mL Safety Data Symbol GHS07 Signal Word Warning Hazard…
Tandutinib intermediate CAS 288383-71-1
Identification CAS Number 288383-71-1 Name 4-chloro-6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazoline Synonyms Tandutinib intermediate MLN518 CT53518 Molecular Structure SMILES Clc3ncnc2cc(OCCCN1CCCCC1)c(OC)cc23 StdInChI InChI=1S/C17H22ClN3O2/c1-22-15-10-13-14(19-12-20-17(13)18)11-16(15)23-9-5-8-21-6-3-2-4-7-21/h10-12H,2-9H2,1H3 StdInChIKey QMPMEXBHMIYNGL-UHFFFAOYSA-N Molecular Formula C17H22ClN3O2 Molecular Weight 335.83 Properties Appearance White or almost white crystalline powder Refractive Index n20/D1.583(lit.) Boiling Point 485.69 °C at 760 mmHg Flash Point 247.537 °C Density 1.215 g/ml Safety Data Symbol GHS07 Signal…
Lilolidine CAS 5840-01-7
Identification CAS Number 5840-01-7 Name Lilolidine Synonyms 5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinoline 1,7-Trimethyleneindole Molecular Structure SMILES c1cc2cccc3CCCn1c23 StdInChI InChI=1S/C11H11N/c1-3-9-5-2-7-12-8-6-10(4-1)11(9)12/h1,3-4,6,8H,2,5,7H2 StdInChIKey QCCKSFHMARIKSK-UHFFFAOYSA-N Molecular Formula C11H11N Molecular Weight 157.21 Properties Appearance White sheet crystal (99%min); Grey to light brown powder(98%min) Melting Point 86.5-88 ºC(lit.) Boiling Point 318.377 °C at 760 mmHg Flash Point 146.349 °C Density 1.166 g/ml Safety Data Symbol…
1-Ferrocenylethanol CAS 1277-49-2
Identification CAS Number 1277-49-2 Name 1-Ferrocenylethanol Synonyms α-Ferrocenylethanol α-Methylferrocenemethanol (1-Hydroxyethyl)ferrocene NSC 162110 Molecular Structure SMILES CC(C1=CC=CC1[Fe]C2C=CC=C2)O StdInChI InChI=1S/C7H9O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-6,8H,1H3;1-5H; SydInChIKey NJPGTUIMEAOISI-UHFFFAOYSA-N Molecular Formula C12H14FeO Molecular Weight 230.08 MDL Number MFCD00013752 Properties Appearance Yellow or off-yellow powder Melting Point 76-79 °C(lit.) Safety Data Symbol GHS07 Signal Word Warning Hazard Statements H315-H319-H335 Precautionary Statements P261-P305 + P351 + P338…
5-hydroxymethylfurfural CAS 67-47-0
Identification CAS Number 67-47-0 Name 5-Hydroxymethylfurfural Synonyms HMF 5-(Hydroxymethyl)-2-furaldehyde Molecular Structure SMILES c1cc(oc1CO)C=O StdInChI InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 StdInChIKey NOEGNKMFWQHSLB-UHFFFAOYSA-N Molecular Formula C6H6O3 Molecular Weight 126.11 EINECS Number 200-654-9 Flavis Number 13.139 Beilstein Registry Number 110889 MDL Number MFCD00003234 Properties Appearance Yellow or off-yellow powder Refractive index n20/D 1.562(lit.) Boiling Point 114-116 °C/1 mmHg(lit.) Melting Point 28-34 °C(lit.) Flash Point 79 °C Density…
9-Fluorenone CAS 486-25-9
Identification CAS Number 486-25-9 Name 9-Fluorenone Synonyms 9-Fluorenone 9H-Fluoren-9-on 9H-Fluoren-9-on 9H-fluoren-9-one 9H-Fluorén-9-one fluoren-9-one 9H-Fluoren-9-one 9H-Fluorene-9-one 9-Oxo-9H-fluorene 9-Oxofluorene Diphenylene ketone Fluoren-9-one FLUORENONE Fluorexon Molecular Structure SMILES C1=CC=C2C(=C1)C3=CC=CC=C3C2=O StdInChI InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H StdInChIKey YLQWCDOCJODRMT-UHFFFAOYSA-N Molecular Formula C13H8O Molecular Weight 180.20 EINECS 207-630-7 MDL Number MFCD00001141 Beilstein Registry Number 1636531 Properties Appearance Yellow crystal Melting Point 80-83°C(lit.) Boiling Point 342°C(lit.)…
[Bis(trifluoroacetoxy)iodo]benzene CAS 2712-78-9
Identification CAS Number 2712-78-9 Name [Bis(trifluoroacetoxy)iodo]benzene Synonyms [Bis(trifluoroacetoxy)iodo]benzene Iodine, phenylbis[(2,2,2-trifluoroacetyl)oxy]- Phenyl[bis(2,2,2-trifluoroacetoxy)]-λ3-iodane phenyl{bis[(trifluoroacetyl)oxy]}-λ3-iodane (Bis(trifluoroacetoxy)iodo)benzene 3,5-Bis(trifluoromethyl)benzonitrile Bis(I,I-trifluoroacetoxy)iodobenzene Bis(trifluoroacetoxy)iodobenzene BTI BTI; Iodobenzene I,I-bis(trifluoroacetate); PIFA Iodine, phenylbis(trifluoroacetato-O)- Iodobenzene I,I-bis(trifluoroacetate) iodophenyl(2,2,2-trifluoroacetyloxy)methyl 2,2,2-trifluoroacetate Iodosobenzene bis(trifluoroacetate) Phenylbis(trifluoroacetato-O)iodine PIFA Molecular Structure SMILES FC(F)(F)C(=O)OI(OC(=O)C(F)(F)F)c1ccccc1 StdInChI InChI=1S/C10H5F6IO4/c11-9(12,13)7(18)20-17(6-4-2-1-3-5-6)21-8(19)10(14,15)16/h1-5H StdInChIKey PEZNEXFPRSOYPL-UHFFFAOYSA-N MDL Number MFCD00009672 Beilstein Registry Number 764767 EINECS 220-308-0 Molecular Formula C10H5F6IO4 Molecular Weight 430.04 Properties…