7-chloro-8-methyl-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 259162
• Molecular Formular: C10H13Cl2N
• Molecular Mass: 218.12292
• Monoisotopic Mass: 217.04250478
• SMILES: c12c(c(ccc2CCCN1)Cl)C.Cl
• Canonical SMILES: Clc1ccc2c(c1C)NCCC2.Cl
• InChI: InChI=1S/C10H12ClN.ClH/c1-7-9(11)5-4-8-3-2-6-12-10(7)8;/h4-5,12H,2-3,6H2,1H3;1H
• InChIKey: NVGRGRJMRAQWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 7-chloro-8-methyl-1,2,3,4-tetrahydroquinoline hydrochloride
• Synonyms: 7-chloro-8-methyl-1,2,3,4-tetrahydroquinoline hydrochloride

Database IDs

• MDL Number: MFCD11857963
• PubChem SID: 164315072
• PubChem CID: 45791401

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0125551
• LogD (pH = 7.4): 3.0474832
• Log P: 3.0479472
• Molar Refractivity: 54.0084 cm^3
• Polarizability: 19.806639 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 3.699

Product Information

• Purity: 95%