1H,2H,3H,4H,5H-pyrido[4,3-b]indole-8-carboxylic acid hydrochloride

• ChemBase ID: 225502
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: c12c([nH]c3c1cc(C(=O)O)cc3)CCNC2.Cl
• Canonical SMILES: OC(=O)c1ccc2c(c1)c1CNCCc1[nH]2.Cl
• InChI: InChI=1S/C12H12N2O2.ClH/c15-12(16)7-1-2-10-8(5-7)9-6-13-4-3-11(9)14-10;/h1-2,5,13-14H,3-4,6H2,(H,15,16);1H
• InChIKey: OKRRUNCIJHEHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-8-carboxylic acid hydrochloride
• IUPAC Traditional name: 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-8-carboxylic acid hydrochloride
• Synonyms: 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09971425
• PubChem SID: 164281412
• PubChem CID: 43423571

CALCULATED PROPERTIES

• Acid pKa: 3.8453465
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4598697
• LogD (pH = 7.4): -1.4555093
• Log P: -1.4535767
• Molar Refractivity: 60.9462 cm^3
• Polarizability: 24.09453 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 - 297°C
• Hydrophobicity(logP): -0.75

Product Information

• Purity: 95%
• Salt Data: HCL
• Classification: Derivatives & analogs of Natural Compounds