5-amino-1,3-bis(2H3)methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride

• ChemBase ID: 160031
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: Cl.c1c(cc2c(c1)n(c(=O)n2C)C)N
• Canonical SMILES: Nc1ccc2c(c1)n(C)c(=O)n2C.Cl
• InChI: InChI=1S/C9H11N3O.ClH/c1-11-7-4-3-6(10)5-8(7)12(2)9(11)13;/h3-5H,10H2,1-2H3;1H
• InChIKey: ZKPIOVMOCOYLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-bis(^2H₃)methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride
• IUPAC Traditional name: 5-amino-1,3-bis(^2H₃)methyl-1,3-benzodiazol-2-one hydrochloride
• Synonyms: 5-Amino-1,3-dihydro-1,3-(dimethyl-d6)-2H-benzimidazol-2-one Hydrochloride; 5-Amino-1,3-dihydro-1,3-(dimethyl-d6)-2H-benzimidazol-2-one Monohydrochloride; 5-Amino-1,3-dimethyl-2-benzimidazolinone-d6 Hydrochloride

Database IDs

• PubChem SID: 162254166
• PubChem CID: 71313204

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: 18.589111 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A604997

Used in the synthesis of some substituted benzimidazolinones as novel kinase inhibitors.

REFERENCES

• Heeres, J., et al.: J. Med. Chem., 22, 1003 (1979)
• Grant, S.M., et al.: Drugs, 37, 310 (1979)