2-(4-cyano-5-methyl-1,2-oxazol-3-yl)acetic acid

• ChemBase ID: 244963
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: c1(c(noc1C)CC(=O)O)C#N
• Canonical SMILES: Cc1onc(c1C#N)CC(=O)O
• InChI: InChI=1S/C7H6N2O3/c1-4-5(3-8)6(9-12-4)2-7(10)11/h2H2,1H3,(H,10,11)
• InChIKey: OFAJKJYAXWKZSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyano-5-methyl-1,2-oxazol-3-yl)acetic acid
• IUPAC Traditional name: (4-cyano-5-methyl-1,2-oxazol-3-yl)acetic acid
• Synonyms: 2-(4-cyano-5-methyl-1,2-oxazol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD18818530
• PubChem SID: 164300873
• PubChem CID: 14147480

CALCULATED PROPERTIES

• Acid pKa: 1.755911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9062755
• LogD (pH = 7.4): -3.109111
• Log P: 0.41704735
• Molar Refractivity: 39.3069 cm^3
• Polarizability: 14.289257 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.266

Product Information

• Purity: 95%