2-[(2-cyclopropyl-3-oxo-2,3-dihydro-1H-isoindol-1-yl)formamido]acetic acid

• ChemBase ID: 263429
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: N1(C(=O)c2c(C1C(=O)NCC(=O)O)cccc2)C1CC1
• Canonical SMILES: OC(=O)CNC(=O)C1c2ccccc2C(=O)N1C1CC1
• InChI: InChI=1S/C14H14N2O4/c17-11(18)7-15-13(19)12-9-3-1-2-4-10(9)14(20)16(12)8-5-6-8/h1-4,8,12H,5-7H2,(H,15,19)(H,17,18)
• InChIKey: BBVQRMQSMLYXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-cyclopropyl-3-oxo-2,3-dihydro-1H-isoindol-1-yl)formamido]acetic acid
• IUPAC Traditional name: [(2-cyclopropyl-3-oxo-1H-isoindol-1-yl)formamido]acetic acid
• Synonyms: 2-[(2-cyclopropyl-3-oxo-2,3-dihydro-1H-isoindol-1-yl)formamido]acetic acid

Database IDs

• MDL Number: MFCD13196081
• PubChem SID: 164319339
• PubChem CID: 45792336

CALCULATED PROPERTIES

• Acid pKa: 3.5273068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8927277
• LogD (pH = 7.4): -3.294365
• Log P: 0.072686434
• Molar Refractivity: 69.329 cm^3
• Polarizability: 26.404251 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 0.81

Product Information

• Purity: 95%