(2-chloro-1,3-oxazol-4-yl)methanamine

• ChemBase ID: 801442
• Molecular Formular: C4H5ClN2O
• Molecular Mass: 132.5483
• Monoisotopic Mass: 132.00904047
• SMILES: NCc1nc(oc1)Cl
• Canonical SMILES: NCc1coc(n1)Cl
• InChI: InChI=1S/C4H5ClN2O/c5-4-7-3(1-6)2-8-4/h2H,1,6H2
• InChIKey: FJQITAMOPGKZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-1,3-oxazol-4-yl)methanamine
• IUPAC Traditional name: (2-chloro-1,3-oxazol-4-yl)methanamine
• Synonyms: (2-CHLORO-1,3-OXAZOL-4-YL)METHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.389828
• LogD (pH = 7.4): -0.6978662
• Log P: 0.036391854
• Molar Refractivity: 29.7445 cm^3
• Polarizability: 11.786499 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%