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

• ChemBase ID: 11388
• Molecular Formular: C6H6ClNO3
• Molecular Mass: 175.56974
• Monoisotopic Mass: 175.00362074
• SMILES: n1c(cc(o1)CCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCc1cc(no1)Cl
• InChI: InChI=1S/C6H6ClNO3/c7-5-3-4(11-8-5)1-2-6(9)10/h3H,1-2H2,(H,9,10)
• InChIKey: ZGQBVKLPCMHTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1,2-oxazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(3-chloro-1,2-oxazol-5-yl)propanoic acid
• Synonyms: 3-(3-Chloro-isoxazol-5-yl)-propionic acid; 3-(3-Chloroisoxazol-5-yl)propanoic acid; 3-(3-chloro-1,2-oxazol-5-yl)propanoic acid; 3-(3-chloroisoxazol-5-yl)propanoic acid

Database IDs

• CAS Number: 80403-82-3
• MDL Number: MFCD02736475
• PubChem SID: 160974695
• PubChem CID: 715815

CALCULATED PROPERTIES

• Acid pKa: 3.334065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1420592
• LogD (pH = 7.4): -2.4102368
• Log P: 1.0084237
• Molar Refractivity: 39.3062 cm^3
• Polarizability: 14.543694 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.52

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H6ClNO3

DETAILS

Sigma Aldrich - CBR00339

Other Notes
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