1,2,3,4-tetrahydroquinoline-6-carboxylic acid hydrochloride

• ChemBase ID: 269214
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)(c1cc2c(NCCC2)cc1)O.Cl
• Canonical SMILES: OC(=O)c1ccc2c(c1)CCCN2.Cl
• InChI: InChI=1S/C10H11NO2.ClH/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;/h3-4,6,11H,1-2,5H2,(H,12,13);1H
• InChIKey: HMXZDPZGVQDVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-6-carboxylic acid hydrochloride
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoline-6-carboxylic acid hydrochloride
• Synonyms: 1,2,3,4-tetrahydroquinoline-6-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD16990630
• PubChem SID: 164325124
• PubChem CID: 50988785

CALCULATED PROPERTIES

• Acid pKa: 4.8405585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7266186
• LogD (pH = 7.4): -1.0319067
• Log P: 1.3421143
• Molar Refractivity: 51.4186 cm^3
• Polarizability: 18.516552 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.274

Product Information

• Purity: 95%