(3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid hydrochloride

• ChemBase ID: 207670
• Molecular Formular: C12H16ClNO4
• Molecular Mass: 273.71274
• Monoisotopic Mass: 273.07678568
• SMILES: [C@@H]1(C(=O)O)Cc2c(NC1)cc(c(c2)OC)OC.Cl
• Canonical SMILES: COc1cc2C[C@H](CNc2cc1OC)C(=O)O.Cl
• InChI: InChI=1S/C12H15NO4.ClH/c1-16-10-4-7-3-8(12(14)15)6-13-9(7)5-11(10)17-2;/h4-5,8,13H,3,6H2,1-2H3,(H,14,15);1H/t8-;/m1./s1
• InChIKey: BFFXYDOVMZCTSH-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164263580
• PubChem CID: 44665977

CALCULATED PROPERTIES

• Acid pKa: 3.5611348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5743464
• LogD (pH = 7.4): -2.11599
• Log P: -0.20889466
• Molar Refractivity: 63.1747 cm^3
• Polarizability: 23.702404 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds