5-amino-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 265626
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)N)C
• Canonical SMILES: Nc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C9H11N3O/c1-11-7-4-3-6(10)5-8(7)12(2)9(11)13/h3-5H,10H2,1-2H3
• InChIKey: JHKRQZQRGCCWOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-amino-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-amino-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one; 5-amino-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

Database IDs

• CAS Number: 53439-88-6
• MDL Number: MFCD00462960
• PubChem SID: 164321536
• PubChem CID: 779710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40294164
• LogD (pH = 7.4): 0.40643743
• Log P: 0.4064822
• Molar Refractivity: 50.927 cm^3
• Polarizability: 18.58733 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.233

Product Information

• Purity: 95%