dimethyl-1,2-oxazol-4-amine

• ChemBase ID: 80460
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: o1c(c(c(n1)C)N)C
• Canonical SMILES: Nc1c(C)noc1C
• InChI: InChI=1S/C5H8N2O/c1-3-5(6)4(2)8-7-3/h6H2,1-2H3
• InChIKey: INSUSOZBMWJGDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,2-oxazol-4-amine
• IUPAC Traditional name: dimethyl-1,2-oxazol-4-amine
• Synonyms: 3,5-Dimethylisoxazol-4-ylamine; 4-Amino-3,5-dimethylisoxazole; 3,5-dimethyl-4-isoxazolamine; 4-Amino-3,5-dimethylisoxazole; 3,5-dimethyl-1,2-oxazol-4-amine; 4-氨基-3,5-二甲基异噁唑

Database IDs

• CAS Number: 31329-64-3
• MDL Number: MFCD02681972
• PubChem SID: 162067580; 24880774
• PubChem CID: 182040

CALCULATED PROPERTIES

• Acid pKa: 19.958193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16023766
• LogD (pH = 7.4): -0.16020368
• Log P: -0.16020325
• Molar Refractivity: 31.9416 cm^3
• Polarizability: 11.008692 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-46 °C(lit.)
• Hydrophobicity(logP): 0.079

Safety Information

• Storage Warning: Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H8N2O

DETAILS

Sigma Aldrich - 575069

Packaging
1, 5 g in glass bottle