3-(5-phenyl-1,3-oxazol-2-yl)propanoic acid

• ChemBase ID: 31630
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: n1cc(oc1CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1ncc(o1)c1ccccc1
• InChI: InChI=1S/C12H11NO3/c14-12(15)7-6-11-13-8-10(16-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)
• InChIKey: GFVIYHMHRMUSLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-phenyl-1,3-oxazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-phenyl-1,3-oxazol-2-yl)propanoic acid
• Synonyms: 3-(5-Phenyl-oxazol-2-yl)-propionic acid; 3-(5-Phenyl-1,3-oxazol-2-yl)propanoic acid 97%; 3-(5-phenyl-1,3-oxazol-2-yl)propanoic acid; 3-(5-phenyloxazol-2-yl)propanoic acid; 5-Phenyloxazole-2-propionic acid; 5-苯基噁唑-2-丙酸

Database IDs

• CAS Number: 23485-68-9
• MDL Number: MFCD00713291
• PubChem SID: 160994937; 24884365
• PubChem CID: 3460796

CALCULATED PROPERTIES

• Acid pKa: 4.543096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42898595
• LogD (pH = 7.4): -1.3435783
• Log P: 1.4302912
• Molar Refractivity: 57.1151 cm^3
• Polarizability: 23.292822 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C; 149-153 °C; 149-153°C
• Hydrophobicity(logP): 1.45

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C12H11NO3

DETAILS

Sigma Aldrich - 658545

Packaging
1, 10 g in glass bottle