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1346692-30-5 molecular structure
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[5-(2-chloro-5-fluorophenyl)pyridin-3-yl]methanol

ChemBase ID: 797057
Molecular Formular: C12H9ClFNO
Molecular Mass: 237.6573632
Monoisotopic Mass: 237.03566981
SMILES and InChIs

SMILES:
C(O)c1cncc(c1)c1c(ccc(c1)F)Cl
Canonical SMILES:
OCc1cncc(c1)c1cc(F)ccc1Cl
InChI:
InChI=1S/C12H9ClFNO/c13-12-2-1-10(14)4-11(12)9-3-8(7-16)5-15-6-9/h1-6,16H,7H2
InChIKey:
JYGQLEUGKUOLQT-UHFFFAOYSA-N

Cite this record

CBID:797057 http://www.chembase.cn/molecule-797057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(2-chloro-5-fluorophenyl)pyridin-3-yl]methanol
IUPAC Traditional name
[5-(2-chloro-5-fluorophenyl)pyridin-3-yl]methanol
Synonyms
(5-(2-Chloro-5-fluorophenyl)pyridin-3-yl)Methanol
CAS Number
1346692-30-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O5575 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O5575 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.630722  H Acceptors
H Donor LogD (pH = 5.5) 2.3631825 
LogD (pH = 7.4) 2.3819497  Log P 2.3821957 
Molar Refractivity 60.8744 cm3 Polarizability 24.355562 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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