4-(1,3-benzoxazol-2-yl)butanoic acid

• ChemBase ID: 257466
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: n1c(oc2c1cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C11H11NO3/c13-11(14)7-3-6-10-12-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7H2,(H,13,14)
• InChIKey: UALGCDDZSUXDFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzoxazol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(1,3-benzoxazol-2-yl)butanoic acid
• Synonyms: 4-(1,3-benzoxazol-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD02656550
• PubChem SID: 164313376
• PubChem CID: 28930917

CALCULATED PROPERTIES

• Acid pKa: 4.639765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7969149
• LogD (pH = 7.4): -0.9804055
• Log P: 1.7123616
• Molar Refractivity: 52.6581 cm^3
• Polarizability: 21.701872 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%