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

• ChemBase ID: 117203
• Molecular Formular: C4H5BrN2O
• Molecular Mass: 176.9993
• Monoisotopic Mass: 175.95852479
• SMILES: c1(c(onc1C)N)Br
• Canonical SMILES: Cc1noc(c1Br)N
• InChI: InChI=1S/C4H5BrN2O/c1-2-3(5)4(6)8-7-2/h6H2,1H3
• InChIKey: XCYKKCVEVOZFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methyl-1,2-oxazol-5-amine
• IUPAC Traditional name: 4-bromo-3-methyl-1,2-oxazol-5-amine
• Synonyms: 4-bromo-3-methylisoxazol-5-amine; 5-AMino-4-broMo-3-Methylisoxazole; 4-Bromo-3-methylisoxazol-5-amine; 5-Amino-4-bromo-3-methylisoxazole; 4-bromo-3-methyl-5-isoxazolamine

Database IDs

• CAS Number: 33084-49-0; 5819-40-9
• MDL Number: MFCD09038913
• PubChem SID: 162101951
• PubChem CID: 10487519

CALCULATED PROPERTIES

• Acid pKa: 14.554213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4980825
• LogD (pH = 7.4): 0.49827656
• Log P: 0.49827906
• Molar Refractivity: 33.668 cm^3
• Polarizability: 12.358127 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-71 °C; 67 - 69°C
• Partition Coefficient: 1.211
• Hydrophobicity(logP): 0.756

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C4H5BrN2O

DETAILS

Sigma Aldrich - 722324

Packaging
1 g in glass bottle