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57401-76-0 molecular structure
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ethyl 2-aminopyrimidine-5-carboxylate

ChemBase ID: 70744
Molecular Formular: C7H9N3O2
Molecular Mass: 167.16526
Monoisotopic Mass: 167.06947654
SMILES and InChIs

SMILES:
c1(ncc(cn1)C(=O)OCC)N
Canonical SMILES:
CCOC(=O)c1cnc(nc1)N
InChI:
InChI=1S/C7H9N3O2/c1-2-12-6(11)5-3-9-7(8)10-4-5/h3-4H,2H2,1H3,(H2,8,9,10)
InChIKey:
GCGQBUJYXVSZBS-UHFFFAOYSA-N

Cite this record

CBID:70744 http://www.chembase.cn/molecule-70744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-aminopyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 2-aminopyrimidine-5-carboxylate
Synonyms
Ethyl 2-aminopyrimidine-5-carboxylate
2-AMINO-PYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER
CAS Number
57401-76-0
MDL Number
MFCD04114100
PubChem SID
162036457
PubChem CID
295889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 295889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.408613  H Acceptors
H Donor LogD (pH = 5.5) 0.25982103 
LogD (pH = 7.4) 0.25987968  Log P 0.25988045 
Molar Refractivity 44.1426 cm3 Polarizability 16.011223 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
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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