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162254166 molecular structure
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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 and InChIs

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

Cite this record

CBID:160031 http://www.chembase.cn/molecule-160031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
PubChem SID
162254166
PubChem CID
71313204

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A604997 external link Add to cart
PubChem 71313204 external link
Data Source Data ID Price
TRC
A604997 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313204 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.40294164  LogD (pH = 7.4) 0.40643743 
Log P 0.4064822  Molar Refractivity 50.927 cm3
Polarizability 18.589111 Å3 Polar Surface Area 49.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A604997 external link
Used in the synthesis of some substituted benzimidazolinones as novel kinase inhibitors.

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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