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16492-28-7 molecular structure
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2,6-dichloropyrimidine-4-carboxylic acid

ChemBase ID: 51055
Molecular Formular: C5H2Cl2N2O2
Molecular Mass: 192.98758
Monoisotopic Mass: 191.94933267
SMILES and InChIs

SMILES:
c1(nc(cc(n1)Cl)C(=O)O)Cl
Canonical SMILES:
Clc1nc(Cl)nc(c1)C(=O)O
InChI:
InChI=1S/C5H2Cl2N2O2/c6-3-1-2(4(10)11)8-5(7)9-3/h1H,(H,10,11)
InChIKey:
MOXUTXQEKYPKKS-UHFFFAOYSA-N

Cite this record

CBID:51055 http://www.chembase.cn/molecule-51055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloropyrimidine-4-carboxylic acid
IUPAC Traditional name
2,6-dichloropyrimidine-4-carboxylic acid
Synonyms
2,6-Dichloropyrimidine-4-carboxylic acid
2,6-Dichloro-pyrimidine-4-carboxylic acid
CAS Number
16492-28-7
MDL Number
MFCD02933142
PubChem SID
162055818
PubChem CID
240530

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 240530 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3917916  H Acceptors
H Donor LogD (pH = 5.5) -0.2695065 
LogD (pH = 7.4) -1.5790417  Log P 1.8259408 
Molar Refractivity 40.9712 cm3 Polarizability 15.126546 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
114 - 116°C expand Show data source
Hydrophobicity(logP)
1.768 expand Show data source
Storage Warning
IRRITANT, KEEP COLD 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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