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

• ChemBase ID: 11379
• Molecular Formular: C12H15ClN2
• Molecular Mass: 222.7139
• Monoisotopic Mass: 222.09237617
• SMILES: c12c3c([nH]c1C(NCC2)C)cccc3.Cl
• Canonical SMILES: CC1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C12H14N2.ClH/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12;/h2-5,8,13-14H,6-7H2,1H3;1H
• InChIKey: CWQORCGWGWEVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: tetrahydroharman hydrochloride
• Synonyms: 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline hydrochloride; 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

Database IDs

• MDL Number: MFCD00238593
• PubChem SID: 160974686
• PubChem CID: 6419924

CALCULATED PROPERTIES

• Acid pKa: 16.388922
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0770355
• LogD (pH = 7.4): 0.3116203
• Log P: 2.0068214
• Molar Refractivity: 57.9984 cm^3
• Polarizability: 23.712196 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 2.104

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%