propyl 9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 103988
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: CCCOC(=O)c1ncc2[nH]c3c(cccc3)c2c1
• Canonical SMILES: CCCOC(=O)c1ncc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C15H14N2O2/c1-2-7-19-15(18)13-8-11-10-5-3-4-6-12(10)17-14(11)9-16-13/h3-6,8-9,17H,2,7H2,1H3
• InChIKey: WGRVAGIQTHEEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: propyl 9H-pyrido[3,4-b]indole-3-carboxylate
• Synonyms: β-CCP; Propyl β-carboline-3-carboxylate; β-CARBOLINE-3-CARBOXYLIC ACID PROPYL ESTER

Database IDs

• CAS Number: 76808-18-9
• PubChem SID: 162092729
• PubChem CID: 123662

CALCULATED PROPERTIES

• Acid pKa: 12.007858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9417043
• LogD (pH = 7.4): 2.9418595
• Log P: 2.941871
• Molar Refractivity: 72.2412 cm^3
• Polarizability: 30.312813 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02153774

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