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81335-77-5 molecular structure
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5-ethyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid

ChemBase ID: 157754
Molecular Formular: C15H19N3O3
Molecular Mass: 289.32966
Monoisotopic Mass: 289.14264148
SMILES and InChIs

SMILES:
CCc1cc(c(nc1)C1=NC(C(=O)N1)(C)C(C)C)C(=O)O
Canonical SMILES:
CCc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C
InChI:
InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)
InChIKey:
XVOKUMIPKHGGTN-UHFFFAOYSA-N

Cite this record

CBID:157754 http://www.chembase.cn/molecule-157754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid
IUPAC Traditional name
imazethapyr
Synonyms
2-(4,5-Dihydro-4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid
Imazethapyr
2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1h-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid
2-[4,5-二氢-4-甲基-4-(1-甲基乙基)-5-氧代-1H-咪唑-2-基]-5-乙基-3-吡啶羧酸
咪草烟
CAS Number
81335-77-5
MDL Number
MFCD00274561
Beilstein Number
7437150
PubChem SID
162251891
24863229
24899140
PubChem CID
54740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6749008  H Acceptors
H Donor LogD (pH = 5.5) 0.5661039 
LogD (pH = 7.4) -0.90557283  Log P 2.2752934 
Molar Refractivity 77.6693 cm3 Polarizability 29.494593 Å3
Polar Surface Area 91.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
US5682900 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 100 mg expand Show data source
Empirical Formula (Hill Notation)
C15H19N3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 37923 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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