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6646-51-1 molecular structure
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1-methyl-1H-imidazol-2-amine

ChemBase ID: 287653
Molecular Formular: C4H7N3
Molecular Mass: 97.11848
Monoisotopic Mass: 97.06399724
SMILES and InChIs

SMILES:
Nc1nccn1C
Canonical SMILES:
Cn1ccnc1N
InChI:
InChI=1S/C4H7N3/c1-7-3-2-6-4(7)5/h2-3H,1H3,(H2,5,6)
InChIKey:
NQCJWEXYVVFKBT-UHFFFAOYSA-N

Cite this record

CBID:287653 http://www.chembase.cn/molecule-287653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-imidazol-2-amine
IUPAC Traditional name
1-methylimidazol-2-amine
Synonyms
1-Methyl-1H-imidazol-2-amine
1-Methyl-1H-imidazol-2-ylamine
2-Amino-1-methyl-1H-imidazole
2-amino-1-methylimidazole
CAS Number
6646-51-1
MDL Number
MFCD01646103
Beilstein Number
110507
PubChem SID
180673184
PubChem CID
566321

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1394114  LogD (pH = 7.4) -1.0697463 
Log P -0.06622409  Molar Refractivity 28.0832 cm3
Polarizability 10.050536 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
95+% expand Show data source
97% 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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