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84797-54-6 molecular structure
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N-(2-chloroethyl)-1H-1,3-benzodiazol-2-amine

ChemBase ID: 248989
Molecular Formular: C9H10ClN3
Molecular Mass: 195.6488
Monoisotopic Mass: 195.05632502
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)NCCCl
Canonical SMILES:
ClCCNc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C9H10ClN3/c10-5-6-11-9-12-7-3-1-2-4-8(7)13-9/h1-4H,5-6H2,(H2,11,12,13)
InChIKey:
YKNALGLNPRIOGR-UHFFFAOYSA-N

Cite this record

CBID:248989 http://www.chembase.cn/molecule-248989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-chloroethyl)-1H-1,3-benzodiazol-2-amine
IUPAC Traditional name
N-(2-chloroethyl)-1H-1,3-benzodiazol-2-amine
Synonyms
N-(2-chloroethyl)-1H-benzimidazol-2-amine
CAS Number
84797-54-6
MDL Number
MFCD01014198
PubChem SID
164304899
PubChem CID
2773133

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12994 external link Add to cart Please log in.
Data Source Data ID
PubChem 2773133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.424882  H Acceptors
H Donor LogD (pH = 5.5) 0.9177956 
LogD (pH = 7.4) 1.949802  Log P 2.081022 
Molar Refractivity 53.9789 cm3 Polarizability 21.27157 Å3
Polar Surface Area 40.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.628 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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