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6285-68-3 molecular structure
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5-methyl-1H-1,3-benzodiazol-2-amine

ChemBase ID: 57561
Molecular Formular: C8H9N3
Molecular Mass: 147.17716
Monoisotopic Mass: 147.0796473
SMILES and InChIs

SMILES:
c1(ccc2c(c1)nc([nH]2)N)C
Canonical SMILES:
Cc1ccc2c(c1)nc([nH]2)N
InChI:
InChI=1S/C8H9N3/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H3,9,10,11)
InChIKey:
MZZZAWDOYQWKMR-UHFFFAOYSA-N

Cite this record

CBID:57561 http://www.chembase.cn/molecule-57561.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1H-1,3-benzodiazol-2-amine
6-methyl-1H-1,3-benzodiazol-2-amine
IUPAC Traditional name
2-amino-5-methylbenzimidazole
5-methyl-3H-1,3-benzodiazol-2-amine
Synonyms
5-Methyl-1H-benzimidazol-2-amine
6-Methyl-1H-benzo[d]imidazol-2-amine
CAS Number
6285-68-3
MDL Number
MFCD16845539
MFCD01658297
PubChem SID
162062324
PubChem CID
80495

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.829855  H Acceptors
H Donor LogD (pH = 5.5) 0.20782179 
LogD (pH = 7.4) 0.6384553  Log P 1.6282494 
Molar Refractivity 44.1834 cm3 Polarizability 17.565928 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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