3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 17005
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c1(C2=NOC(C2)C(=O)O)c(cccc1)O
• Canonical SMILES: OC(=O)C1ON=C(C1)c1ccccc1O
• InChI: InChI=1S/C10H9NO4/c12-8-4-2-1-3-6(8)7-5-9(10(13)14)15-11-7/h1-4,9,12H,5H2,(H,13,14)
• InChIKey: FRDPLMQZUFGNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid; 3-(2-hydroxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid; 3-(2-Hydroxy-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid

Database IDs

• CAS Number: 712347-85-8
• MDL Number: MFCD05995884
• PubChem SID: 160980312
• PubChem CID: 5740361

CALCULATED PROPERTIES

• Acid pKa: 3.4430578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0099318
• LogD (pH = 7.4): -2.2252333
• Log P: 0.72618496
• Molar Refractivity: 50.7159 cm^3
• Polarizability: 19.574596 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.101

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%