1H,2H,3H,4H,5H-pyrido[4,3-b]indole-6-carboxylic acid hydrochloride

• ChemBase ID: 255097
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: c12[nH]c3c(c2cccc1C(=O)O)CNCC3.Cl
• Canonical SMILES: OC(=O)c1cccc2c1[nH]c1c2CNCC1.Cl
• InChI: InChI=1S/C12H12N2O2.ClH/c15-12(16)8-3-1-2-7-9-6-13-5-4-10(9)14-11(7)8;/h1-3,13-14H,4-6H2,(H,15,16);1H
• InChIKey: ZHZSMNDMSZRVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-6-carboxylic acid hydrochloride
• IUPAC Traditional name: 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-6-carboxylic acid hydrochloride
• Synonyms: 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-6-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09971422
• PubChem SID: 164311007
• PubChem CID: 43423572

CALCULATED PROPERTIES

• Acid pKa: 2.9855475
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.453449
• LogD (pH = 7.4): -1.4555352
• Log P: -1.4527844
• Molar Refractivity: 60.9462 cm^3
• Polarizability: 24.09907 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308 - 310°C
• Hydrophobicity(logP): -0.75

Product Information

• Purity: 95%