9H-pyrido[3,4-b]indole-3-carbonitrile

• ChemBase ID: 293234
• Molecular Formular: C12H7N3
• Molecular Mass: 193.20408
• Monoisotopic Mass: 193.06399724
• SMILES: N#Cc1cc2c(cn1)[nH]c1c2cccc1
• Canonical SMILES: N#Cc1ncc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C12H7N3/c13-6-8-5-10-9-3-1-2-4-11(9)15-12(10)7-14-8/h1-5,7,15H
• InChIKey: RYLDZJANGRBUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-pyrido[3,4-b]indole-3-carbonitrile
• IUPAC Traditional name: 9H-pyrido[3,4-b]indole-3-carbonitrile
• Synonyms: 9H-Pyrido[3,4-b]indole-3-carbonitrile

Database IDs

• CAS Number: 83911-48-2
• MDL Number: MFCD21337215
• PubChem SID: 180678765
• PubChem CID: 20059982

CALCULATED PROPERTIES

• Acid pKa: 12.630871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.115149
• LogD (pH = 7.4): 2.1151574
• Log P: 2.1151597
• Molar Refractivity: 56.6649 cm^3
• Polarizability: 24.10994 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%