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858269-13-3 molecular structure
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methyl 4-amino-2-chloropyrimidine-5-carboxylate

ChemBase ID: 53157
Molecular Formular: C6H6ClN3O2
Molecular Mass: 187.58374
Monoisotopic Mass: 187.01485413
SMILES and InChIs

SMILES:
c1(c(nc(nc1)Cl)N)C(=O)OC
Canonical SMILES:
COC(=O)c1cnc(nc1N)Cl
InChI:
InChI=1S/C6H6ClN3O2/c1-12-5(11)3-2-9-6(7)10-4(3)8/h2H,1H3,(H2,8,9,10)
InChIKey:
VAMYEORYRWNWDD-UHFFFAOYSA-N

Cite this record

CBID:53157 http://www.chembase.cn/molecule-53157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-amino-2-chloropyrimidine-5-carboxylate
IUPAC Traditional name
methyl 4-amino-2-chloropyrimidine-5-carboxylate
Synonyms
Methyl 4-amino-2-chloropyrimidine-5-carboxylate
CAS Number
858269-13-3
MDL Number
MFCD14585039
PubChem SID
162057920
PubChem CID
49758011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49758011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.134558  H Acceptors
H Donor LogD (pH = 5.5) 1.3772734 
LogD (pH = 7.4) 1.3772941  Log P 1.3772943 
Molar Refractivity 45.2601 cm3 Polarizability 16.275425 Å3
Polar Surface Area 78.1 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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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