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34253-01-5 molecular structure
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methyl pyrimidine-5-carboxylate

ChemBase ID: 140388
Molecular Formular: C6H6N2O2
Molecular Mass: 138.12404
Monoisotopic Mass: 138.04292744
SMILES and InChIs

SMILES:
COC(=O)c1cncnc1
Canonical SMILES:
COC(=O)c1cncnc1
InChI:
InChI=1S/C6H6N2O2/c1-10-6(9)5-2-7-4-8-3-5/h2-4H,1H3
InChIKey:
XMVNUAHPLDBEJH-UHFFFAOYSA-N

Cite this record

CBID:140388 http://www.chembase.cn/molecule-140388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl pyrimidine-5-carboxylate
IUPAC Traditional name
methyl pyrimidine-5-carboxylate
Synonyms
Methyl pyrimidine-5-carboxylate
嘧啶-5-甲酸甲酯
CAS Number
34253-01-5
MDL Number
MFCD06204205
PubChem SID
162234632
PubChem CID
253902

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
682241 external link Add to cart Please log in.
Data Source Data ID
PubChem 253902 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.053211737  LogD (pH = 7.4) 0.05321241 
Log P 0.05321242  Molar Refractivity 34.7476 cm3
Polarizability 13.022722 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
76-81 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C6H6N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 682241 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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