4-chloro-5-methyl-1,2-oxazol-3-amine

• ChemBase ID: 53954
• Molecular Formular: C4H5ClN2O
• Molecular Mass: 132.5483
• Monoisotopic Mass: 132.00904047
• SMILES: c1(Cl)c(N)noc1C
• Canonical SMILES: Nc1noc(c1Cl)C
• InChI: InChI=1S/C4H5ClN2O/c1-2-3(5)4(6)7-8-2/h1H3,(H2,6,7)
• InChIKey: DWVOVXRNQIXUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-1,2-oxazol-3-amine
• IUPAC Traditional name: 4-chloro-5-methyl-1,2-oxazol-3-amine
• Synonyms: 4-Chloro-5-methyl-isoxazol-3-ylamine

Database IDs

• MDL Number: MFCD11227222
• PubChem SID: 162058717
• PubChem CID: 18009261

CALCULATED PROPERTIES

• Acid pKa: 15.506297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90686893
• LogD (pH = 7.4): 0.90692806
• Log P: 0.9069288
• Molar Refractivity: 32.4684 cm^3
• Polarizability: 11.274613 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%