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1134327-93-7 molecular structure
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2-(5-bromopyrimidin-2-yl)acetic acid

ChemBase ID: 66931
Molecular Formular: C6H5BrN2O2
Molecular Mass: 217.0201
Monoisotopic Mass: 215.95343941
SMILES and InChIs

SMILES:
C(=O)(Cc1ncc(cn1)Br)O
Canonical SMILES:
OC(=O)Cc1ncc(cn1)Br
InChI:
InChI=1S/C6H5BrN2O2/c7-4-2-8-5(9-3-4)1-6(10)11/h2-3H,1H2,(H,10,11)
InChIKey:
VQTSLZVLSPVCJG-UHFFFAOYSA-N

Cite this record

CBID:66931 http://www.chembase.cn/molecule-66931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-bromopyrimidin-2-yl)acetic acid
IUPAC Traditional name
(5-bromopyrimidin-2-yl)acetic acid
Synonyms
(5-Bromopyrimidin-2-yl)acetic acid
CAS Number
1134327-93-7
MDL Number
MFCD09909705
PubChem SID
162032667
PubChem CID
45789882

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2545936  H Acceptors
H Donor LogD (pH = 5.5) -1.9262676 
LogD (pH = 7.4) -2.4177163  Log P 1.1614444 
Molar Refractivity 41.3136 cm3 Polarizability 15.868834 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
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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