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

• ChemBase ID: 23905
• Molecular Formular: C11H13ClN2
• Molecular Mass: 208.68732
• Monoisotopic Mass: 208.07672611
• SMILES: c12c([nH]c3c1cccc3)CCNC2.Cl
• Canonical SMILES: C1NCc2c(C1)[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C11H12N2.ClH/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10;/h1-4,12-13H,5-7H2;1H
• InChIKey: VNAOGYKTNRGMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08703307
• PubChem SID: 160987212
• PubChem CID: 11572011

CALCULATED PROPERTIES

• Acid pKa: 15.921175
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.8036053
• LogD (pH = 7.4): -0.669671
• Log P: 1.3615448
• Molar Refractivity: 53.69 cm^3
• Polarizability: 21.86395 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false