2-chloro-5-hydroxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

• ChemBase ID: 114837
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: c1(c(nc2c(c1)C(O)CCC2)Cl)C(=O)O
• Canonical SMILES: OC1CCCc2c1cc(C(=O)O)c(n2)Cl
• InChI: InChI=1S/C10H10ClNO3/c11-9-6(10(14)15)4-5-7(12-9)2-1-3-8(5)13/h4,8,13H,1-3H2,(H,14,15)
• InChIKey: HGBLEGAVBFOOQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-hydroxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-hydroxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
• Synonyms: 2-Chloro-5-hydroxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD08692084
• PubChem SID: 162099707
• PubChem CID: 44891526

CALCULATED PROPERTIES

• Acid pKa: 3.6380682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.52633035
• LogD (pH = 7.4): -1.9968046
• Log P: 1.3327372
• Molar Refractivity: 55.5973 cm^3
• Polarizability: 21.001232 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.733

Product Information

• Purity: 95+%