(7S)-4,7-dimethyl-5H,6H,7H-cyclopenta[c]pyridine

• ChemBase ID: 125622
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: C[C@H]1CCc2c1cncc2C
• Canonical SMILES: C[C@H]1CCc2c1cncc2C
• InChI: InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1
• InChIKey: ZHQQRIUYLMXDPP-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-4,7-dimethyl-5H,6H,7H-cyclopenta[c]pyridine
• IUPAC Traditional name: actinidine
• Synonyms: Actinidine

Database IDs

• CAS Number: 524-03-8
• PubChem SID: 162219972
• PubChem CID: 68231
• CHEBI ID: 2443
• Chemspider ID: 61533
• KEGG ID: C09910
• Wikipedia Title: Actinidine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7987599
• LogD (pH = 7.4): 2.5088592
• Log P: 2.5636995
• Molar Refractivity: 46.3721 cm^3
• Polarizability: 17.691034 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <25 °C
• Boiling Point: 100-103 °C at 9 mmHg