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22536-66-9 molecular structure
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2-chloropyrimidine-4-carboxamide

ChemBase ID: 64756
Molecular Formular: C5H4ClN3O
Molecular Mass: 157.55776
Monoisotopic Mass: 157.00428944
SMILES and InChIs

SMILES:
n1c(nccc1C(=O)N)Cl
Canonical SMILES:
Clc1nccc(n1)C(=O)N
InChI:
InChI=1S/C5H4ClN3O/c6-5-8-2-1-3(9-5)4(7)10/h1-2H,(H2,7,10)
InChIKey:
UXXQEVFRPLIOHJ-UHFFFAOYSA-N

Cite this record

CBID:64756 http://www.chembase.cn/molecule-64756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloropyrimidine-4-carboxamide
IUPAC Traditional name
2-chloropyrimidine-4-carboxamide
Synonyms
4-(Aminocarbonyl)-2-chloropyrimidine
4-Carbamoyl-2-chloropyrimidine
2-Chloropyrimidine-4-carboxamide
CAS Number
22536-66-9
MDL Number
MFCD00234053
PubChem SID
162030495
PubChem CID
247028

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.203459  H Acceptors
H Donor LogD (pH = 5.5) 0.19477642 
LogD (pH = 7.4) 0.19477703  Log P 0.19477642 
Molar Refractivity 36.9273 cm3 Polarizability 13.524046 Å3
Polar Surface Area 68.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
96% 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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