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

• ChemBase ID: 272134
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: c12c(cc(cc2)C)CNCC1(C)C.Cl
• Canonical SMILES: Cc1ccc2c(c1)CNCC2(C)C.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-9-4-5-11-10(6-9)7-13-8-12(11,2)3;/h4-6,13H,7-8H2,1-3H3;1H
• InChIKey: WUKIDKHWNXUNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,7-trimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 4,4,7-trimethyl-2,3-dihydro-1H-isoquinoline hydrochloride
• Synonyms: 4,4,7-trimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• CAS Number: 1305711-91-4
• MDL Number: MFCD18089509
• PubChem SID: 164328044
• PubChem CID: 50988166

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.32782638
• LogD (pH = 7.4): 0.84818226
• Log P: 2.8278782
• Molar Refractivity: 56.5265 cm^3
• Polarizability: 22.070854 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 3.132

Product Information

• Purity: 95%; 97%