(2E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid

• ChemBase ID: 247896
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: n1c(oc2c1cccc2)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1nc2c(o1)cccc2
• InChI: InChI=1S/C10H7NO3/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-6H,(H,12,13)/b6-5+
• InChIKey: XNJWCEYKQQMNIC-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(1,3-benzoxazol-2-yl)acrylic acid

Database IDs

• MDL Number: MFCD01233558
• PubChem SID: 164303806
• PubChem CID: 6193964

CALCULATED PROPERTIES

• Acid pKa: 3.7159896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07551447
• LogD (pH = 7.4): -1.5909903
• Log P: 1.7080616
• Molar Refractivity: 49.1271 cm^3
• Polarizability: 19.69456 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.512

Product Information

• Purity: 95%