3-[(2-methyl-1,3-benzoxazol-5-yl)carbamoyl]propanoic acid

• ChemBase ID: 267181
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1c2c(oc1C)ccc(c2)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(o2)C)CCC(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-7-13-9-6-8(2-3-10(9)18-7)14-11(15)4-5-12(16)17/h2-3,6H,4-5H2,1H3,(H,14,15)(H,16,17)
• InChIKey: SWFJQFNDJBWUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methyl-1,3-benzoxazol-5-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2-methyl-1,3-benzoxazol-5-yl)carbamoyl]propanoic acid
• Synonyms: 3-[(2-methyl-1,3-benzoxazol-5-yl)carbamoyl]propanoic acid

Database IDs

• MDL Number: MFCD12640802
• PubChem SID: 164323091
• PubChem CID: 43399830

CALCULATED PROPERTIES

• Acid pKa: 4.257791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75905085
• LogD (pH = 7.4): -2.4880986
• Log P: 0.50550324
• Molar Refractivity: 62.9201 cm^3
• Polarizability: 24.702518 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.107

Product Information

• Purity: 95%