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930798-25-7 molecular structure
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2-(6-chloropyrazin-2-yl)acetic acid

ChemBase ID: 67565
Molecular Formular: C6H5ClN2O2
Molecular Mass: 172.5691
Monoisotopic Mass: 172.00395509
SMILES and InChIs

SMILES:
C(=O)(Cc1cncc(n1)Cl)O
Canonical SMILES:
OC(=O)Cc1cncc(n1)Cl
InChI:
InChI=1S/C6H5ClN2O2/c7-5-3-8-2-4(9-5)1-6(10)11/h2-3H,1H2,(H,10,11)
InChIKey:
GKCGKFUOTLQOGO-UHFFFAOYSA-N

Cite this record

CBID:67565 http://www.chembase.cn/molecule-67565.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-chloropyrazin-2-yl)acetic acid
IUPAC Traditional name
(6-chloropyrazin-2-yl)acetic acid
Synonyms
(6-Chloropyrazin-2-yl)acetic acid
CAS Number
930798-25-7
MDL Number
MFCD09907855
PubChem SID
162033300
PubChem CID
16065103

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.687162  H Acceptors
H Donor LogD (pH = 5.5) -2.3522248 
LogD (pH = 7.4) -3.1162305  Log P 0.38572145 
Molar Refractivity 38.5459 cm3 Polarizability 14.838595 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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