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944901-31-9 molecular structure
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methyl 4-formylpyrimidine-2-carboxylate

ChemBase ID: 803673
Molecular Formular: C7H6N2O3
Molecular Mass: 166.13414
Monoisotopic Mass: 166.03784206
SMILES and InChIs

SMILES:
c1c(nc(nc1)C(=O)OC)C=O
Canonical SMILES:
COC(=O)c1nc(C=O)ccn1
InChI:
InChI=1S/C7H6N2O3/c1-12-7(11)6-8-3-2-5(4-10)9-6/h2-4H,1H3
InChIKey:
BIDIBNROAUBFBZ-UHFFFAOYSA-N

Cite this record

CBID:803673 http://www.chembase.cn/molecule-803673.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-formylpyrimidine-2-carboxylate
IUPAC Traditional name
methyl 4-formylpyrimidine-2-carboxylate
Synonyms
METHYL 4-FORMYLPYRIMIDINE-2-CARBOXYLATE
CAS Number
944901-31-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20374 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20374 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8787837  LogD (pH = 7.4) 0.8787837 
Log P 0.8787837  Molar Refractivity 40.6073 cm3
Polarizability 14.992741 Å3 Polar Surface Area 69.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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