7-amino-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 11426
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: C1(=O)c2c(NC(=O)C(N1)C)ccc(c2)N
• Canonical SMILES: O=C1Nc2ccc(cc2C(=O)NC1C)N
• InChI: InChI=1S/C10H11N3O2/c1-5-9(14)13-8-3-2-6(11)4-7(8)10(15)12-5/h2-5H,11H2,1H3,(H,12,15)(H,13,14)
• InChIKey: KADAABGOFUWIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 7-amino-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
• Synonyms: 7-Amino-3-methyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

Database IDs

• CAS Number: 1009315-86-9
• MDL Number: MFCD03701699
• PubChem SID: 160974733
• PubChem CID: 3146114

CALCULATED PROPERTIES

• Acid pKa: 12.736089
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3751717
• LogD (pH = 7.4): 0.37642196
• Log P: 0.37643984
• Molar Refractivity: 57.5313 cm^3
• Polarizability: 20.336195 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false