2-(3-methyl-1,2-oxazol-5-yl)acetic acid

• ChemBase ID: 90491
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: o1c(cc(n1)C)CC(=O)O
• Canonical SMILES: Cc1cc(on1)CC(=O)O
• InChI: InChI=1S/C6H7NO3/c1-4-2-5(10-7-4)3-6(8)9/h2H,3H2,1H3,(H,8,9)
• InChIKey: POEFJFLAFQWOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1,2-oxazol-5-yl)acetic acid
• IUPAC Traditional name: (3-methyl-1,2-oxazol-5-yl)acetic acid
• Synonyms: 5-(Carboxymethyl)-3-methylisoxazole; (3-Methylisoxazol-5-yl)acetic acid; 3-Methyl-5-isoxazoleacetic acid; 3-甲基-5-异噁唑乙酸

Database IDs

• CAS Number: 19668-85-0
• MDL Number: MFCD01863539
• PubChem SID: 24872342; 162077291
• PubChem CID: 4195532

CALCULATED PROPERTIES

• Acid pKa: 3.5962563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8732042
• LogD (pH = 7.4): -3.3178384
• Log P: 0.026910797
• Molar Refractivity: 33.2766 cm^3
• Polarizability: 12.409782 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104 °C(lit.); 101-104°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H7NO3

DETAILS

Sigma Aldrich - 489689

Packaging
1, 5 g in glass bottle