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

• ChemBase ID: 16450
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: c12c3c([nH]c1ccc(c2)C(=O)O)CCN(C3)C.Cl
• Canonical SMILES: CN1CCc2c(C1)c1cc(ccc1[nH]2)C(=O)O.Cl
• InChI: InChI=1S/C13H14N2O2.ClH/c1-15-5-4-12-10(7-15)9-6-8(13(16)17)2-3-11(9)14-12;/h2-3,6,14H,4-5,7H2,1H3,(H,16,17);1H
• InChIKey: ULUFFFPURQWXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01690519
• PubChem SID: 160979757
• PubChem CID: 218281

CALCULATED PROPERTIES

• Acid pKa: 3.6893978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2728767
• LogD (pH = 7.4): -1.4748623
• Log P: -1.2770358
• Molar Refractivity: 66.2409 cm^3
• Polarizability: 25.938322 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds