7-amino-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 67270
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: O1c2c(NC(=O)C1(C)C)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)OC(C(=O)N2)(C)C
• InChI: InChI=1S/C10H12N2O2/c1-10(2)9(13)12-7-4-3-6(11)5-8(7)14-10/h3-5H,11H2,1-2H3,(H,12,13)
• InChIKey: UXMAGPQBCODAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-amino-2,2-dimethyl-4H-1,4-benzoxazin-3-one
• Synonyms: 7-Amino-2,2-dimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one; 7-Amino-2,2-dimethyl-2H-benzo-[b][1,4]oxazin-3(4H)-one

Database IDs

• CAS Number: 105807-83-8
• MDL Number: MFCD11048439
• PubChem SID: 162033006
• PubChem CID: 13665546

CALCULATED PROPERTIES

• Acid pKa: 12.1445465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.922235
• LogD (pH = 7.4): 0.92714757
• Log P: 0.92721814
• Molar Refractivity: 54.7327 cm^3
• Polarizability: 19.989939 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%