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

• ChemBase ID: 178299
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1ccc2c(c1)c1c([nH]2)C(NCC1)C(=O)O
• Canonical SMILES: OC(=O)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16)
• InChIKey: XGCIVVYTCDKDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid
• IUPAC Traditional name: 1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid
• Synonyms: 2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic Acid; 1,2,3,4-Tetrahydro-β-carboline-1-carboxylic Acid

Database IDs

• CAS Number: 6649-91-8
• PubChem SID: 164234209
• PubChem CID: 145879

CALCULATED PROPERTIES

• Acid pKa: 1.903621
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1891435
• LogD (pH = 7.4): -1.1977286
• Log P: -1.1892647
• Molar Refractivity: 59.4095 cm^3
• Polarizability: 24.12063 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: 210-212°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T293260

Used in the study of neurodegenerative diseases.

REFERENCES

• J. Chin. Chem. Soc. (Taipei), 41, 231 (1994)