2-(2-chlorobenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 232078
• Molecular Formular: C17H14ClNO3
• Molecular Mass: 315.75096
• Monoisotopic Mass: 315.06622099
• SMILES: N1(C(=O)c2c(Cl)cccc2)C(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H14ClNO3/c18-14-8-4-3-7-13(14)16(20)19-10-12-6-2-1-5-11(12)9-15(19)17(21)22/h1-8,15H,9-10H2,(H,21,22)
• InChIKey: BBVPTOVGZUPXIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorobenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(2-Chloro-benzoyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD04621526
• PubChem SID: 164287988
• PubChem CID: 3791009

CALCULATED PROPERTIES

• Acid pKa: 3.583195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4180149
• LogD (pH = 7.4): -0.019247558
• Log P: 3.3295841
• Molar Refractivity: 83.4867 cm^3
• Polarizability: 31.807806 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.411

Product Information

• Purity: 95%