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

• ChemBase ID: 61950
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: C1NCCc2ccc(cc12)C.Cl
• Canonical SMILES: Cc1ccc2c(c1)CNCC2.Cl
• InChI: InChI=1S/C10H13N.ClH/c1-8-2-3-9-4-5-11-7-10(9)6-8;/h2-3,6,11H,4-5,7H2,1H3;1H
• InChIKey: KCQZPRLKNXADRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 7-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 7-Methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• CAS Number: 207451-81-8
• MDL Number: MFCD09026791
• PubChem SID: 162027689
• PubChem CID: 45480214

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0680863
• LogD (pH = 7.4): 0.11911641
• Log P: 2.0849044
• Molar Refractivity: 47.6568 cm^3
• Polarizability: 18.378523 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 2.094

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%