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39891-12-8 molecular structure
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2-(5-bromopyridin-3-yl)acetic acid

ChemBase ID: 293469
Molecular Formular: C7H6BrNO2
Molecular Mass: 216.03204
Monoisotopic Mass: 214.95819044
SMILES and InChIs

SMILES:
OC(=O)Cc1cc(Br)cnc1
Canonical SMILES:
OC(=O)Cc1cncc(c1)Br
InChI:
InChI=1S/C7H6BrNO2/c8-6-1-5(2-7(10)11)3-9-4-6/h1,3-4H,2H2,(H,10,11)
InChIKey:
UETIDNDXXGCJCE-UHFFFAOYSA-N

Cite this record

CBID:293469 http://www.chembase.cn/molecule-293469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-bromopyridin-3-yl)acetic acid
IUPAC Traditional name
(5-bromopyridin-3-yl)acetic acid
Synonyms
5-Bromo-3-pyridineacetic acid
5-Bromo-3-pyridylacetic acid
5-溴-3-吡啶基乙酸
CAS Number
39891-12-8
MDL Number
MFCD00829308
Beilstein Number
388264
PubChem SID
180679000
PubChem CID
2802539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2802539 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.460902  H Acceptors
H Donor LogD (pH = 5.5) -1.5320153 
LogD (pH = 7.4) -2.3363528  Log P 0.35372785 
Molar Refractivity 42.8315 cm3 Polarizability 16.629892 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
182-185°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% 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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