3-[(4-oxo-4H-chromen-2-yl)formamido]propanoic acid

• ChemBase ID: 285565
• Molecular Formular: C13H11NO5
• Molecular Mass: 261.23014
• Monoisotopic Mass: 261.06372246
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C13H11NO5/c15-9-7-11(13(18)14-6-5-12(16)17)19-10-4-2-1-3-8(9)10/h1-4,7H,5-6H2,(H,14,18)(H,16,17)
• InChIKey: LGJGRAUBWOYIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-oxo-4H-chromen-2-yl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(4-oxochromen-2-yl)formamido]propanoic acid
• Synonyms: 3-[(4-oxo-4H-chromen-2-yl)formamido]propanoic acid

Database IDs

• MDL Number: MFCD09948510
• PubChem SID: 180671096
• PubChem CID: 24708853

CALCULATED PROPERTIES

• Acid pKa: 3.4943793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5682573
• LogD (pH = 7.4): -2.94823
• Log P: 0.42883655
• Molar Refractivity: 66.0963 cm^3
• Polarizability: 24.795033 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.322

Product Information

• Purity: 95%