1,1-dimethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 17232
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2c3ccccc3[nH]c2C(N1)(C)C
• InChI: InChI=1S/C14H16N2O2/c1-14(2)12-9(7-11(16-14)13(17)18)8-5-3-4-6-10(8)15-12/h3-6,11,15-16H,7H2,1-2H3,(H,17,18)
• InChIKey: CWGHZIOJFVTEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1,1-dimethyl-2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• Synonyms: 1,1-Dimethyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid; 1,1-Dimethyl-2,3,4,9-tetrahydro-1H-$b-carboline-3-carboxylic acid

Database IDs

• CAS Number: 73198-03-5
• MDL Number: MFCD00277074
• PubChem SID: 160980539
• PubChem CID: 326784

CALCULATED PROPERTIES

• Acid pKa: 2.0724998
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.49183372
• LogD (pH = 7.4): -0.4982044
• Log P: -0.49192235
• Molar Refractivity: 68.4665 cm^3
• Polarizability: 27.887533 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.416

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%