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518064-28-3 molecular structure
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(4-methyl-1H-imidazol-2-yl)methanamine

ChemBase ID: 310406
Molecular Formular: C5H9N3
Molecular Mass: 111.14506
Monoisotopic Mass: 111.0796473
SMILES and InChIs

SMILES:
n1c([nH]cc1C)CN
Canonical SMILES:
Cc1c[nH]c(n1)CN
InChI:
InChI=1S/C5H9N3/c1-4-3-7-5(2-6)8-4/h3H,2,6H2,1H3,(H,7,8)
InChIKey:
WNGIFGULXSOHIO-UHFFFAOYSA-N

Cite this record

CBID:310406 http://www.chembase.cn/molecule-310406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methyl-1H-imidazol-2-yl)methanamine
IUPAC Traditional name
(4-methyl-1H-imidazol-2-yl)methanamine
Synonyms
C-(4-METHYL-1H-IMIDAZOL-2-YL)-METHYLAMINE
1-(4-methyl-1H-imidazol-2-yl)methanamine
CAS Number
518064-28-3
MDL Number
MFCD12145374

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.322482  LogD (pH = 7.4) -1.6246268 
Log P -0.8149192  Molar Refractivity 31.4047 cm3
Polarizability 12.27117 Å3 Polar Surface Area 54.7 Å2
Acid pKa 14.020675  Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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