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2164-65-0 molecular structure
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2-aminopyrimidine-4-carboxylic acid

ChemBase ID: 64551
Molecular Formular: C5H5N3O2
Molecular Mass: 139.1121
Monoisotopic Mass: 139.03817642
SMILES and InChIs

SMILES:
n1c(nccc1C(=O)O)N
Canonical SMILES:
Nc1nccc(n1)C(=O)O
InChI:
InChI=1S/C5H5N3O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10)(H2,6,7,8)
InChIKey:
GKFPFLBDQJVJIH-UHFFFAOYSA-N

Cite this record

CBID:64551 http://www.chembase.cn/molecule-64551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-aminopyrimidine-4-carboxylic acid
IUPAC Traditional name
2-aminopyrimidine-4-carboxylic acid
Synonyms
4-Carboxypyrimidin-2-amine
2-Aminopyrimidine-4-carboxylic acid
CAS Number
2164-65-0
MDL Number
MFCD07783936
PubChem SID
162030290
PubChem CID
247194

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.374992  H Acceptors
H Donor LogD (pH = 5.5) -1.3327016 
LogD (pH = 7.4) -3.0534816  Log P -0.05697124 
Molar Refractivity 34.2529 cm3 Polarizability 12.14868 Å3
Polar Surface Area 89.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/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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