5-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 270819
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: c12c(CNCC2)cccc1C.Cl
• Canonical SMILES: Cc1cccc2c1CCNC2.Cl
• InChI: InChI=1S/C10H13N.ClH/c1-8-3-2-4-9-7-11-6-5-10(8)9;/h2-4,11H,5-7H2,1H3;1H
• InChIKey: FAVRZUMRNPZDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 5-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 5-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• CAS Number: 41565-80-4
• MDL Number: MFCD09026790
• PubChem SID: 164326729
• PubChem CID: 50988149

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0686325
• LogD (pH = 7.4): 0.11634635
• Log P: 2.0849044
• Molar Refractivity: 47.6568 cm^3
• Polarizability: 18.378809 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.094

Product Information

• Purity: 95%; 95+%