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

• ChemBase ID: 78941
• Molecular Formular: C4H5BrN2O
• Molecular Mass: 176.9993
• Monoisotopic Mass: 175.95852479
• SMILES: n1c(c(c(o1)C)Br)N
• Canonical SMILES: Nc1noc(c1Br)C
• InChI: InChI=1S/C4H5BrN2O/c1-2-3(5)4(6)7-8-2/h1H3,(H2,6,7)
• InChIKey: JEZOZNWEHSNXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methyl-1,2-oxazol-3-amine
• IUPAC Traditional name: 4-bromo-5-methyl-1,2-oxazol-3-amine
• Synonyms: 4-bromo-5-methylisoxazol-3-amine; 3-Amino-4-bromo-5-methylisoxazole; 3-氨基-4-溴-5-甲基异噁唑

Database IDs

• CAS Number: 5819-40-9
• MDL Number: MFCD00052553
• PubChem SID: 162043704
• PubChem CID: 2774464

CALCULATED PROPERTIES

• Acid pKa: 15.974035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.071558
• LogD (pH = 7.4): 1.0716357
• Log P: 1.0716368
• Molar Refractivity: 35.2864 cm^3
• Polarizability: 12.354912 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%