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20737-41-1 molecular structure
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4-aminopyrimidine-5-carboxylic acid

ChemBase ID: 12535
Molecular Formular: C5H5N3O2
Molecular Mass: 139.1121
Monoisotopic Mass: 139.03817642
SMILES and InChIs

SMILES:
n1cnc(c(c1)C(=O)O)N
Canonical SMILES:
OC(=O)c1cncnc1N
InChI:
InChI=1S/C5H5N3O2/c6-4-3(5(9)10)1-7-2-8-4/h1-2H,(H,9,10)(H2,6,7,8)
InChIKey:
ZUBDZQFROMAIPT-UHFFFAOYSA-N

Cite this record

CBID:12535 http://www.chembase.cn/molecule-12535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-aminopyrimidine-5-carboxylic acid
IUPAC Traditional name
4-aminopyrimidine-5-carboxylic acid
Synonyms
4-Amino-pyrimidine-5-carboxylic acid
4-Aminopyrimidine-5-carboxylic acid
CAS Number
20737-41-1
MDL Number
MFCD00047383
PubChem SID
160975842
PubChem CID
1201440

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5932798  H Acceptors
H Donor LogD (pH = 5.5) -1.2528883 
LogD (pH = 7.4) -2.688932  Log P -1.0395598 
Molar Refractivity 34.9924 cm3 Polarizability 12.140804 Å3
Polar Surface Area 89.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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