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129993-47-1 molecular structure
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1-methyl-1H-imidazole-4-carboxamide

ChemBase ID: 70073
Molecular Formular: C5H7N3O
Molecular Mass: 125.12858
Monoisotopic Mass: 125.05891186
SMILES and InChIs

SMILES:
c1nc(cn1C)C(=O)N
Canonical SMILES:
Cn1cc(nc1)C(=O)N
InChI:
InChI=1S/C5H7N3O/c1-8-2-4(5(6)9)7-3-8/h2-3H,1H3,(H2,6,9)
InChIKey:
AWDCMXSTPBEJMX-UHFFFAOYSA-N

Cite this record

CBID:70073 http://www.chembase.cn/molecule-70073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-imidazole-4-carboxamide
IUPAC Traditional name
1-methylimidazole-4-carboxamide
Synonyms
1-Methyl-1H-imidazole-4-carboxamide
CAS Number
129993-47-1
MDL Number
MFCD11054183
PubChem SID
162035798
PubChem CID
14532663

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.957638  H Acceptors
H Donor LogD (pH = 5.5) -0.69006693 
LogD (pH = 7.4) -0.6851213  Log P -0.6850575 
Molar Refractivity 32.6159 cm3 Polarizability 11.807412 Å3
Polar Surface Area 60.91 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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