3-(1,3-benzoxazol-2-yl)propanoic acid

• ChemBase ID: 24697
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: n1c(oc2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c(o1)cccc2
• InChI: InChI=1S/C10H9NO3/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2,(H,12,13)
• InChIKey: FUPQHVOTDIAYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78757-00-3
• MDL Number: MFCD01925019
• PubChem SID: 160988004
• PubChem CID: 2474218

CALCULATED PROPERTIES

• Acid pKa: 4.5171604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24318716
• LogD (pH = 7.4): -1.5272741
• Log P: 1.2677929
• Molar Refractivity: 48.0571 cm^3
• Polarizability: 19.863777 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.946

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%