N-methyl-6-nitro-1,3-benzoxazol-2-amine

• ChemBase ID: 50790
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: [N+](=O)(c1cc2oc(nc2cc1)NC)[O-]
• Canonical SMILES: CNc1nc2c(o1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O3/c1-9-8-10-6-3-2-5(11(12)13)4-7(6)14-8/h2-4H,1H3,(H,9,10)
• InChIKey: WOUIURJKIOVIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-nitro-1,3-benzoxazol-2-amine
• IUPAC Traditional name: N-methyl-6-nitro-1,3-benzoxazol-2-amine
• Synonyms: N-Methyl-6-nitro-1,3-benzoxazol-2-amine

Database IDs

• CAS Number: 78749-80-1
• MDL Number: MFCD14581668
• PubChem SID: 162055553
• PubChem CID: 12711466

CALCULATED PROPERTIES

• Acid pKa: 13.74185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.416872
• LogD (pH = 7.4): 1.4168775
• Log P: 1.4168777
• Molar Refractivity: 49.7149 cm^3
• Polarizability: 18.709223 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%