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31181-80-3 molecular structure
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(5-fluoropyridin-2-yl)methanol hydrochloride

ChemBase ID: 292296
Molecular Formular: C6H7ClFNO
Molecular Mass: 163.5772832
Monoisotopic Mass: 163.02001975
SMILES and InChIs

SMILES:
Cl.OCc1ncc(F)cc1
Canonical SMILES:
OCc1ccc(cn1)F.Cl
InChI:
InChI=1S/C6H6FNO.ClH/c7-5-1-2-6(4-9)8-3-5;/h1-3,9H,4H2;1H
InChIKey:
IYKNCNLUXFXAHE-UHFFFAOYSA-N

Cite this record

CBID:292296 http://www.chembase.cn/molecule-292296.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-fluoropyridin-2-yl)methanol hydrochloride
IUPAC Traditional name
(5-fluoropyridin-2-yl)methanol hydrochloride
Synonyms
(5-Fluoropyridin-2-yl)methanol hydrochloride
CAS Number
31181-80-3
PubChem SID
180677827
PubChem CID
70701088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241081 Please log in.
Data Source Data ID
PubChem 70701088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.198475 
H Acceptors H Donor
LogD (pH = 5.5) 0.21215834  LogD (pH = 7.4) 0.21239437 
Log P 0.21239744  Molar Refractivity 30.4112 cm3
Polarizability 11.614278 Å3

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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