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1622-57-7 molecular structure
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1-methyl-1H-1,3-benzodiazol-2-amine

ChemBase ID: 37555
Molecular Formular: C8H9N3
Molecular Mass: 147.17716
Monoisotopic Mass: 147.0796473
SMILES and InChIs

SMILES:
c1ccc2c(c1)nc(n2C)N
Canonical SMILES:
Cn1c(N)nc2c1cccc2
InChI:
InChI=1S/C8H9N3/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3,(H2,9,10)
InChIKey:
XDFZKQJLNGNJAN-UHFFFAOYSA-N

Cite this record

CBID:37555 http://www.chembase.cn/molecule-37555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-1,3-benzodiazol-2-amine
IUPAC Traditional name
1-methyl-2-aminobenzimidazole
Synonyms
1-Methyl-1H-benzimidazol-2-amine
2-Amino-1-methylbenzimidazole
1-Methyl-1H-benzoimidazol-2-ylamine
1-methyl-1H-benzo[d]imidazol-2-amine
2-氨基-1-甲基苯并咪唑
CAS Number
1622-57-7
MDL Number
MFCD00142855
PubChem SID
24865808
161000862
PubChem CID
74187

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.055243164  LogD (pH = 7.4) 0.72423023 
Log P 1.3385041  Molar Refractivity 44.0389 cm3
Polarizability 17.564566 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.373 expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
DD5423660 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
TECH expand Show data source
Empirical Formula (Hill Notation)
C8H9N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 412546 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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