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37131-91-2 molecular structure
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6-chloropyrimidine-4-carboxylic acid

ChemBase ID: 68028
Molecular Formular: C5H3ClN2O2
Molecular Mass: 158.54252
Monoisotopic Mass: 157.98830503
SMILES and InChIs

SMILES:
c1nc(cc(n1)Cl)C(=O)O
Canonical SMILES:
OC(=O)c1cc(Cl)ncn1
InChI:
InChI=1S/C5H3ClN2O2/c6-4-1-3(5(9)10)7-2-8-4/h1-2H,(H,9,10)
InChIKey:
RWSPRTBXAXZIOS-UHFFFAOYSA-N

Cite this record

CBID:68028 http://www.chembase.cn/molecule-68028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloropyrimidine-4-carboxylic acid
IUPAC Traditional name
6-chloropyrimidine-4-carboxylic acid
Synonyms
6-Chloro-4-pyrimidinecarboxylic acid
6-chloropyrimidine-4-carboxylic acid
CAS Number
37131-91-2
MDL Number
MFCD08692928
PubChem SID
162033760
PubChem CID
16637747

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.453674  H Acceptors
H Donor LogD (pH = 5.5) -1.1287457 
LogD (pH = 7.4) -2.4741485  Log P 0.9173905 
Molar Refractivity 35.4726 cm3 Polarizability 13.015604 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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