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71470-41-2 molecular structure
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ethyl 4-aminopyrimidine-2-carboxylate

ChemBase ID: 67721
Molecular Formular: C7H9N3O2
Molecular Mass: 167.16526
Monoisotopic Mass: 167.06947654
SMILES and InChIs

SMILES:
c1(nc(ccn1)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1nccc(n1)N
InChI:
InChI=1S/C7H9N3O2/c1-2-12-7(11)6-9-4-3-5(8)10-6/h3-4H,2H2,1H3,(H2,8,9,10)
InChIKey:
YHDZCFILDSOJRF-UHFFFAOYSA-N

Cite this record

CBID:67721 http://www.chembase.cn/molecule-67721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-aminopyrimidine-2-carboxylate
IUPAC Traditional name
ethyl 4-aminopyrimidine-2-carboxylate
Synonyms
Ethyl 4-aminopyrimidine-2-carboxylate
CAS Number
71470-41-2
MDL Number
MFCD11973676
PubChem SID
162033456
PubChem CID
13060222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13060222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5899822  LogD (pH = 7.4) 0.59199774 
Log P 0.59202355  Molar Refractivity 44.171 cm3
Polarizability 16.018354 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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