6,7-diamino-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 263542
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: N1c2c(cc(c(c2)N)N)OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(c(c2)N)N
• InChI: InChI=1S/C8H9N3O2/c9-4-1-6-7(2-5(4)10)13-3-8(12)11-6/h1-2H,3,9-10H2,(H,11,12)
• InChIKey: VNKUIKNSFVLUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-diamino-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6,7-diamino-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6,7-diamino-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD11205097
• PubChem SID: 164319452
• PubChem CID: 13665514

CALCULATED PROPERTIES

• Acid pKa: 12.265591
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9303814
• LogD (pH = 7.4): -0.9035962
• Log P: -0.90323794
• Molar Refractivity: 50.2259 cm^3
• Polarizability: 17.483862 Å^3
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): -1.104

Product Information

• Purity: 95%