7-amino-4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one

• ChemBase ID: 118399
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c12C(=O)N(CCOc1ccc(c2)N)C
• Canonical SMILES: Nc1ccc2c(c1)C(=O)N(C)CCO2
• InChI: InChI=1S/C10H12N2O2/c1-12-4-5-14-9-3-2-7(11)6-8(9)10(12)13/h2-3,6H,4-5,11H2,1H3
• InChIKey: OMCBVJJIAIYUML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one
• IUPAC Traditional name: 7-amino-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
• Synonyms: 7-amino-4-methyl-3,4-dihydro-1,4-benzoxazepin-5(2H)-one

Database IDs

• MDL Number: MFCD11987135
• PubChem SID: 162103151
• PubChem CID: 14574100

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10006965
• LogD (pH = 7.4): 0.11294934
• Log P: 0.11311608
• Molar Refractivity: 54.1244 cm^3
• Polarizability: 19.79054 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.369

Product Information

• Purity: 95+%