Cas no 23953-76-6 (Ergoline-8-carboxylicacid, 9,10-didehydro-6-methyl-, (8b)-(?脿)-)
23953-76-6 structure
Product Name:Ergoline-8-carboxylicacid, 9,10-didehydro-6-methyl-, (8b)-(?脿)-
CAS No:23953-76-6
MF:C16H16N2O2
MW:268.310443878174
CID:286945
Update Time:2024-03-01
Ergoline-8-carboxylicacid, 9,10-didehydro-6-methyl-, (8b)-(?脿)- Chemical and Physical Properties
Names and Identifiers
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- (?à)-Lysergic acid
- Ergoline-8b-carboxylic acid,9,10-didehydro-6-methyl-, (?à)- (8CI)
- Indolo[4,3-fg]quinoline, ergoline-8-carboxylic acid deriv.
- Ergoline-8-carboxylic acid, 9,10-didehydro-6-methyl-, (8β)-(±)-
- Ergoline-8-carboxylicacid, 9,10-didehydro-6-methyl-, (8b)-(?脿)-
-
- Inchi： 1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1
- InChI Key： ZAGRKAFMISFKIO-QMTHXVAHSA-N
- SMILES： N1C2=C3C(=CC=C2)C2[C@@](N(C)C[C@H](C(O)=O)C=2)([H])CC3=C1
Computed Properties
- Exact Mass: 268.12128
- Monoisotopic Mass: 268.121
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 20
- Rotatable Bond Count: 1
- Complexity: 461
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0
- Topological Polar Surface Area: 56.3A^2
Experimental Properties
- Color/Form: Beige to brown powder
- Density: 1.39
- Melting Point: 220℃
- Boiling Point: 536.2°C at 760 mmHg
- Flash Point: 278.1°C
- Refractive Index: 1.725
- PSA: 56.33
- LogP: 2.06010
- pka: 3.09±0.20(Predicted)
Ergoline-8-carboxylicacid, 9,10-didehydro-6-methyl-, (8b)-(?脿)- Related Literature
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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