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149849-94-5,287714-35-6 molecular structure
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methyl 2-chloropyrimidine-4-carboxylate

ChemBase ID: 68579
Molecular Formular: C6H5ClN2O2
Molecular Mass: 172.5691
Monoisotopic Mass: 172.00395509
SMILES and InChIs

SMILES:
c1(nc(ccn1)C(=O)OC)Cl
Canonical SMILES:
COC(=O)c1ccnc(n1)Cl
InChI:
InChI=1S/C6H5ClN2O2/c1-11-5(10)4-2-3-8-6(7)9-4/h2-3H,1H3
InChIKey:
GGTNGWOGJHJQCL-UHFFFAOYSA-N

Cite this record

CBID:68579 http://www.chembase.cn/molecule-68579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloropyrimidine-4-carboxylate
IUPAC Traditional name
methyl 2-chloropyrimidine-4-carboxylate
Synonyms
Methyl 2-chloropyrimidine-4-carboxylate
2-Chloro-4-(methoxycarbonyl)pyrimidine
CAS Number
149849-94-5,287714-35-6
149849-94-5
MDL Number
MFCD11841080
PubChem SID
162034310
PubChem CID
43811076

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.147613  LogD (pH = 7.4) 1.147613 
Log P 1.147613  Molar Refractivity 39.8742 cm3
Polarizability 15.106719 Å3 Polar Surface Area 52.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97-98.5°C expand Show data source
Storage Warning
Harmful/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
95+% expand Show data source
97% 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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