N-methyl-2-(4-nitrophenyl)-1,3-oxazol-4-amine hydrochloride

• ChemBase ID: 810962
• Molecular Formular: C10H10ClN3O3
• Molecular Mass: 255.6577
• Monoisotopic Mass: 255.04106888
• SMILES: Cl.N(C)c1nc(oc1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CNc1coc(n1)c1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C10H9N3O3.ClH/c1-11-9-6-16-10(12-9)7-2-4-8(5-3-7)13(14)15;/h2-6,11H,1H3;1H
• InChIKey: PHHCHLPNMMCMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(4-nitrophenyl)-1,3-oxazol-4-amine hydrochloride
• IUPAC Traditional name: N-methyl-2-(4-nitrophenyl)-1,3-oxazol-4-amine hydrochloride
• Synonyms: 2-(4-NITRO-PHENYL)-OXAZOL-4-YL-METHYLAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 36841-46-0

CALCULATED PROPERTIES

• Acid pKa: 18.155754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.947127
• LogD (pH = 7.4): 1.9471273
• Log P: 1.9471273
• Molar Refractivity: 68.6968 cm^3
• Polarizability: 21.468508 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%