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

• ChemBase ID: 244057
• Molecular Formular: C11H13ClN2
• Molecular Mass: 208.68732
• Monoisotopic Mass: 208.07672611
• SMILES: [nH]1c2c(c3c1cccc3)CCNC2.Cl
• Canonical SMILES: N1CCc2c(C1)[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C11H12N2.ClH/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;/h1-4,12-13H,5-7H2;1H
• InChIKey: PHLJRXUBLWEPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: tryptoline hydrochloride
• Synonyms: 1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

Database IDs

• MDL Number: MFCD00270566
• PubChem SID: 164299967
• PubChem CID: 162870

CALCULATED PROPERTIES

• Acid pKa: 16.456234
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.4649161
• LogD (pH = 7.4): -0.021349961
• Log P: 1.5902463
• Molar Refractivity: 53.5796 cm^3
• Polarizability: 21.865826 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.585

Product Information

• Purity: 95%