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5993-91-9 molecular structure
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1H-1,3-benzodiazol-2-ylmethanamine hydrochloride

ChemBase ID: 108113
Molecular Formular: C8H10ClN3
Molecular Mass: 183.6381
Monoisotopic Mass: 183.05632502
SMILES and InChIs

SMILES:
Cl.NCc1nc2c([nH]1)cccc2
Canonical SMILES:
NCc1nc2c([nH]1)cccc2.Cl
InChI:
InChI=1S/C8H9N3.ClH/c9-5-8-10-6-3-1-2-4-7(6)11-8;/h1-4H,5,9H2,(H,10,11);1H
InChIKey:
YWLWDIDXKBULLP-UHFFFAOYSA-N

Cite this record

CBID:108113 http://www.chembase.cn/molecule-108113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-1,3-benzodiazol-2-ylmethanamine hydrochloride
IUPAC Traditional name
1H-1,3-benzodiazol-2-ylmethanamine hydrochloride
Synonyms
2-AMINOMETHYLBENZIMIDAZOLE HCl
CAS Number
5993-91-9
PubChem SID
162089128
PubChem CID
22000837

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05206110 external link Add to cart Please log in.
Data Source Data ID
PubChem 22000837 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.490682  H Acceptors
H Donor LogD (pH = 5.5) -2.014676 
LogD (pH = 7.4) -0.32757008  Log P 0.45843887 
Molar Refractivity 42.7689 cm3 Polarizability 18.061104 Å3
Polar Surface Area 54.7 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

MP Biomedicals MP Biomedicals
MP Biomedicals - 05206110 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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