2-(5-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetic acid

• ChemBase ID: 12463
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c1(cc2c(cc1)C(NC2=O)CC(=O)O)O
• Canonical SMILES: OC(=O)CC1NC(=O)c2c1ccc(c2)O
• InChI: InChI=1S/C10H9NO4/c12-5-1-2-6-7(3-5)10(15)11-8(6)4-9(13)14/h1-3,8,12H,4H2,(H,11,15)(H,13,14)
• InChIKey: OTPZTZLQLBZERG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetic acid
• IUPAC Traditional name: (5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid
• Synonyms: (5-Hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)-acetic acid

Database IDs

• CAS Number: 94512-05-7
• MDL Number: MFCD00512062
• PubChem SID: 160975770
• PubChem CID: 3453483

CALCULATED PROPERTIES

• Acid pKa: 3.5599048
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.664258
• LogD (pH = 7.4): -3.1043205
• Log P: 0.2699873
• Molar Refractivity: 51.0228 cm^3
• Polarizability: 19.18121 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false