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4595-61-3 molecular structure
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pyrimidine-5-carboxylic acid

ChemBase ID: 10184
Molecular Formular: C5H4N2O2
Molecular Mass: 124.09746
Monoisotopic Mass: 124.02727738
SMILES and InChIs

SMILES:
c1(cncnc1)C(=O)O
Canonical SMILES:
OC(=O)c1cncnc1
InChI:
InChI=1S/C5H4N2O2/c8-5(9)4-1-6-3-7-2-4/h1-3H,(H,8,9)
InChIKey:
IIVUJUOJERNGQX-UHFFFAOYSA-N

Cite this record

CBID:10184 http://www.chembase.cn/molecule-10184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrimidine-5-carboxylic acid
IUPAC Traditional name
pyrimidine-5-carboxylic acid
Synonyms
5-pyrimidinecarboxylic acid
Pyrimidine-5-carboxylic acid
CAS Number
4595-61-3
MDL Number
MFCD00856162
PubChem SID
160973491
PubChem CID
78346

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7971146  H Acceptors
H Donor LogD (pH = 5.5) -1.9978672 
LogD (pH = 7.4) -3.5564814  Log P -0.29268163 
Molar Refractivity 29.9785 cm3 Polarizability 10.97021 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
273-275°C(dec) expand Show data source
273-275(dec.)°C expand Show data source
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
97% 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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