2-(2-acetyl-1,2-dihydroisoquinolin-1-yl)acetic acid

• ChemBase ID: 89043
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: N1(C(=O)C)C=Cc2ccccc2C1CC(=O)O
• Canonical SMILES: OC(=O)CC1N(C=Cc2c1cccc2)C(=O)C
• InChI: InChI=1S/C13H13NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-7,12H,8H2,1H3,(H,16,17)
• InChIKey: OVJMQMJXWCLLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetyl-1,2-dihydroisoquinolin-1-yl)acetic acid
• IUPAC Traditional name: (2-acetyl-1H-isoquinolin-1-yl)acetic acid
• Synonyms: (2-Acetyl-1,2-dihydroisoquinolin-1-yl)acetic acid

Database IDs

• CAS Number: 58246-00-7
• MDL Number: MFCD00704238
• PubChem SID: 162075929
• PubChem CID: 2770905

CALCULATED PROPERTIES

• Acid pKa: 4.322857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15231323
• LogD (pH = 7.4): -1.895367
• Log P: 1.0508676
• Molar Refractivity: 62.7288 cm^3
• Polarizability: 24.046293 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.96

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds