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3650-93-9 molecular structure
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4-amino-2-hydroxypyrimidine-5-carboxylic acid

ChemBase ID: 61003
Molecular Formular: C5H5N3O3
Molecular Mass: 155.1115
Monoisotopic Mass: 155.03309104
SMILES and InChIs

SMILES:
n1c(c(C(=O)O)cnc1O)N
Canonical SMILES:
Oc1ncc(c(n1)N)C(=O)O
InChI:
InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)
InChIKey:
BLQMCTXZEMGOJM-UHFFFAOYSA-N

Cite this record

CBID:61003 http://www.chembase.cn/molecule-61003.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-hydroxypyrimidine-5-carboxylic acid
IUPAC Traditional name
4-amino-2-hydroxypyrimidine-5-carboxylic acid
Synonyms
4-amino-2-hydroxy-5-pyrimidinecarboxylic acid
4-Amino-2-hydroxypyrimidine-5-carboxylic acid
CAS Number
3650-93-9
MDL Number
MFCD00047368
PubChem SID
162026744
PubChem CID
77213

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77213 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4254603  H Acceptors
H Donor LogD (pH = 5.5) -0.6118897 
LogD (pH = 7.4) -2.3716023  Log P 0.49807063 
Molar Refractivity 36.9193 cm3 Polarizability 12.846343 Å3
Polar Surface Area 109.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
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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