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61494-55-1 molecular structure
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2-(2-chloropyridin-3-yl)acetic acid

ChemBase ID: 88326
Molecular Formular: C7H6ClNO2
Molecular Mass: 171.58104
Monoisotopic Mass: 171.00870612
SMILES and InChIs

SMILES:
n1c(c(ccc1)CC(=O)O)Cl
Canonical SMILES:
OC(=O)Cc1cccnc1Cl
InChI:
InChI=1S/C7H6ClNO2/c8-7-5(4-6(10)11)2-1-3-9-7/h1-3H,4H2,(H,10,11)
InChIKey:
NOASBJYTBZMVKT-UHFFFAOYSA-N

Cite this record

CBID:88326 http://www.chembase.cn/molecule-88326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chloropyridin-3-yl)acetic acid
IUPAC Traditional name
(2-chloropyridin-3-yl)acetic acid
Synonyms
3-(Carboxymethyl)-2-chloropyridine
(2-Chloropyridin-3-yl)acetic acid 95+%
CAS Number
61494-55-1
PubChem SID
162075299
PubChem CID
14739544

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR40337 external link Add to cart Please log in.
Data Source Data ID
PubChem 14739544 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1842368  H Acceptors
H Donor LogD (pH = 5.5) -1.0864781 
LogD (pH = 7.4) -2.2327695  Log P 1.2175435 
Molar Refractivity 41.0748 cm3 Polarizability 15.643138 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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