2-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)acetic acid

• ChemBase ID: 313193
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1c(cccc1)C1=NOC(C1)CC(=O)O
• Canonical SMILES: OC(=O)CC1ON=C(C1)c1ccccc1
• InChI: InChI=1S/C11H11NO3/c13-11(14)7-9-6-10(12-15-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)
• InChIKey: MUFJHYRCIHHATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)acetic acid
• IUPAC Traditional name: (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)acetic acid
• Synonyms: GIT 27; VGX-1027

Database IDs

• CAS Number: 6501-72-0

CALCULATED PROPERTIES

• Acid pKa: 4.3385963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20775843
• LogD (pH = 7.4): -1.4660248
• Log P: 1.0866305
• Molar Refractivity: 53.3593 cm^3
• Polarizability: 20.749239 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base