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

• ChemBase ID: 6970
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: c1c(noc1N)C
• Canonical SMILES: Cc1noc(c1)N
• InChI: InChI=1S/C4H6N2O/c1-3-2-4(5)7-6-3/h2H,5H2,1H3
• InChIKey: FNXYWHTZDAVRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14678-02-5
• EC Number: 238-719-9
• MDL Number: MFCD00003151
• Beilstein Number: 107906
• PubChem SID: 160970277; 24858359
• PubChem CID: 84590

CALCULATED PROPERTIES

• Acid pKa: 16.047363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27156568
• LogD (pH = 7.4): -0.27048734
• Log P: -0.27047357
• Molar Refractivity: 26.0452 cm^3
• Polarizability: 9.258993 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C; 81-85°C; 85 - 87°C; 85-87 °C(lit.)
• Hydrophobicity(logP): 0.038

Safety Information

• Storage Warning: Irritant; KEEP COLD
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C4H6N2O

DETAILS

Sigma Aldrich - 304271

Packaging
1, 5 g in glass bottle