8-amino-1,4-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one

• ChemBase ID: 246790
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c12C(=O)N(CCN(c1cc(cc2)N)C)C
• Canonical SMILES: Nc1ccc2c(c1)N(C)CCN(C2=O)C
• InChI: InChI=1S/C11H15N3O/c1-13-5-6-14(2)11(15)9-4-3-8(12)7-10(9)13/h3-4,7H,5-6,12H2,1-2H3
• InChIKey: OXOROYNDTMBINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-1,4-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
• IUPAC Traditional name: 8-amino-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one
• Synonyms: 8-amino-1,4-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one

Database IDs

• PubChem SID: 164302700
• PubChem CID: 57853850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36915576
• LogD (pH = 7.4): 0.37870803
• Log P: 0.3788312
• Molar Refractivity: 62.0898 cm^3
• Polarizability: 22.079393 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.495

Product Information

• Purity: 95%