Home > Compound List > Compound details
1346691-95-9 molecular structure
click picture or here to close

[5-(4-chloro-3-fluorophenyl)pyridin-3-yl]methanol

ChemBase ID: 796592
Molecular Formular: C12H9ClFNO
Molecular Mass: 237.6573632
Monoisotopic Mass: 237.03566981
SMILES and InChIs

SMILES:
C(O)c1cncc(c1)c1cc(c(cc1)Cl)F
Canonical SMILES:
OCc1cncc(c1)c1ccc(c(c1)F)Cl
InChI:
InChI=1S/C12H9ClFNO/c13-11-2-1-9(4-12(11)14)10-3-8(7-16)5-15-6-10/h1-6,16H,7H2
InChIKey:
WBBSVDIFCTWAMH-UHFFFAOYSA-N

Cite this record

CBID:796592 http://www.chembase.cn/molecule-796592.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(4-chloro-3-fluorophenyl)pyridin-3-yl]methanol
IUPAC Traditional name
[5-(4-chloro-3-fluorophenyl)pyridin-3-yl]methanol
Synonyms
(5-(4-Chloro-3-fluorophenyl)pyridin-3-yl)Methanol
CAS Number
1346691-95-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3529 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3529 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.6504965  H Acceptors
H Donor LogD (pH = 5.5) 2.357931 
LogD (pH = 7.4) 2.3818793  Log P 2.3821957 
Molar Refractivity 60.8744 cm3 Polarizability 24.375397 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle