4-methyl-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 257303
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: c12c(NCCC1C)cccc2.Cl
• Canonical SMILES: CC1CCNc2c1cccc2.Cl
• InChI: InChI=1S/C10H13N.ClH/c1-8-6-7-11-10-5-3-2-4-9(8)10;/h2-5,8,11H,6-7H2,1H3;1H
• InChIKey: XNYSGVSZLNBMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74459-19-1
• MDL Number: MFCD11099654
• PubChem SID: 164313213
• PubChem CID: 42956329

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1273482
• LogD (pH = 7.4): 2.21624
• Log P: 2.2175002
• Molar Refractivity: 48.711 cm^3
• Polarizability: 18.058334 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.704

Product Information

• Purity: 95%; 95+%; 97%