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

• ChemBase ID: 246808
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: N1c2c(C(CC1(C)C)C)cccc2.Cl
• Canonical SMILES: CC1CC(C)(C)Nc2c1cccc2.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11;/h4-7,9,13H,8H2,1-3H3;1H
• InChIKey: LDPKSDQJKYSOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 2,2,4-trimethyl-3,4-dihydro-1H-quinoline hydrochloride
• Synonyms: 2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline hydrochloride

Database IDs

• CAS Number: 4071-22-1
• MDL Number: MFCD00193051
• PubChem SID: 164302718
• PubChem CID: 70701060

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8435454
• LogD (pH = 7.4): 2.9136798
• Log P: 2.9146519
• Molar Refractivity: 57.768 cm^3
• Polarizability: 21.75173 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 3.742

Product Information

• Purity: 95%; 95+%