5-chloro-8-methoxy-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 269709
• Molecular Formular: C10H13Cl2NO
• Molecular Mass: 234.12232
• Monoisotopic Mass: 233.0374194
• SMILES: c12c(NCCC2)c(ccc1Cl)OC.Cl
• Canonical SMILES: COc1ccc(c2c1NCCC2)Cl.Cl
• InChI: InChI=1S/C10H12ClNO.ClH/c1-13-9-5-4-8(11)7-3-2-6-12-10(7)9;/h4-5,12H,2-3,6H2,1H3;1H
• InChIKey: JUSXLWXQGMKGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-8-methoxy-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 5-chloro-8-methoxy-1,2,3,4-tetrahydroquinoline hydrochloride
• Synonyms: 5-chloro-8-methoxy-1,2,3,4-tetrahydroquinoline hydrochloride

Database IDs

• MDL Number: MFCD16990679
• PubChem SID: 164325619
• PubChem CID: 50988588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2885087
• LogD (pH = 7.4): 2.375622
• Log P: 2.3768544
• Molar Refractivity: 55.4304 cm^3
• Polarizability: 20.569685 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 3.226

Product Information

• Purity: 95%