1,3-oxazol-2-amine

• ChemBase ID: 43735
• Molecular Formular: C3H4N2O
• Molecular Mass: 84.07666
• Monoisotopic Mass: 84.03236276
• SMILES: c1(ncco1)N
• Canonical SMILES: Nc1ncco1
• InChI: InChI=1S/C3H4N2O/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
• InChIKey: ACTKAGSPIFDCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazol-2-amine
• IUPAC Traditional name: oxazole-2-amine
• Synonyms: 2-Oxazolamine; Oxazole-2-ylamine; 2-Aminooxazole; 1,3-Oxazol-2-amine; 2-Amino-1,3-oxazole; 1,3-Oxazol-2-amine; oxazole-2-amine; Oxazol-2-amine

Database IDs

• CAS Number: 4570-45-0
• MDL Number: MFCD07364485
• PubChem SID: 162048498
• PubChem CID: 558521

CALCULATED PROPERTIES

• Acid pKa: 14.159915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23030771
• LogD (pH = 7.4): -0.22954851
• Log P: -0.22953875
• Molar Refractivity: 20.9411 cm^3
• Polarizability: 7.516387 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-95 °C; 93-95°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C3H4N2O

DETAILS

Sigma Aldrich - 739731

包装
500 mg in glass bottle