(6S,7R)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-ol

• ChemBase ID: 306063
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1ncc2c(c1)C[C@@H]([C@@H]2C)O
• Canonical SMILES: O[C@H]1Cc2c([C@H]1C)cncc2
• InChI: InChI=1S/C9H11NO/c1-6-8-5-10-3-2-7(8)4-9(6)11/h2-3,5-6,9,11H,4H2,1H3/t6-,9+/m1/s1
• InChIKey: IOIGOIPHPUCFOB-MUWHJKNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S,7R)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-ol
• IUPAC Traditional name: (6S,7R)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-ol
• Synonyms: Venoterpine

Database IDs

• CAS Number: 17948-42-4

CALCULATED PROPERTIES

• Acid pKa: 14.649121
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39521468
• LogD (pH = 7.4): 0.7338365
• Log P: 0.74151325
• Molar Refractivity: 42.9234 cm^3
• Polarizability: 16.523502 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.