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

• ChemBase ID: 43916
• Molecular Formular: C12H15ClN2
• Molecular Mass: 222.7139
• Monoisotopic Mass: 222.09237617
• SMILES: c12c([nH]c3c1cc(cc3)C)CCNC2.Cl
• Canonical SMILES: Cc1ccc2c(c1)c1CNCCc1[nH]2.Cl
• InChI: InChI=1S/C12H14N2.ClH/c1-8-2-3-11-9(6-8)10-7-13-5-4-12(10)14-11;/h2-3,6,13-14H,4-5,7H2,1H3;1H
• InChIKey: REVKSCFIBWBLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07781100
• PubChem SID: 162048679
• PubChem CID: 21510419

CALCULATED PROPERTIES

• Acid pKa: 16.17971
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.2941729
• LogD (pH = 7.4): -0.1796519
• Log P: 1.8749661
• Molar Refractivity: 58.7312 cm^3
• Polarizability: 23.626608 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 271 °C; 270-271°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%