Home > Compound List > Compound details
137234-63-0 molecular structure
click picture or here to close

(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

ChemBase ID: 179562
Molecular Formular: C16H14F3N5O
Molecular Mass: 349.3104696
Monoisotopic Mass: 349.11504475
SMILES and InChIs

SMILES:
C(C([C@@H](c1ncncc1F)C)(c1c(cc(cc1)F)F)O)n1cncn1
Canonical SMILES:
Fc1ccc(c(c1)F)C([C@@H](c1ncncc1F)C)(Cn1cncn1)O
InChI:
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m1/s1
InChIKey:
BCEHBSKCWLPMDN-HWPZZCPQSA-N

Cite this record

CBID:179562 http://www.chembase.cn/molecule-179562.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
IUPAC Traditional name
(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Synonyms
(αS,βR)-α-(2,4-Difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol
[S-(R*,S*)]-α-(2,4-Difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol
ent-Voriconazole
CAS Number
137234-63-0
PubChem SID
164235472
PubChem CID
15230631

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC V760005 external link Add to cart
PubChem 15230631 external link
Data Source Data ID Price
TRC
V760005 external link Add to cart Please log in.
Data Source Data ID
PubChem 15230631 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.708208  H Acceptors
H Donor LogD (pH = 5.5) 1.8227984 
LogD (pH = 7.4) 1.8230275  Log P 1.8230326 
Molar Refractivity 95.278 cm3 Polarizability 30.730742 Å3
Polar Surface Area 76.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
130-132°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - V760005 external link
The (2S,3R) enantiomer in Voriconazole (V760000) drug substance.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gage, R., et al.: J. Pharm. Biomed. Anal., 17, 1449 (1998)
  • • Owens, P., et al.: Enantiomer, 4, 79 (1998)
  • • Pehourcq, F., et al.: Biomed. Chromatogr., 18, 719 (1998)
  • • Sellers, J., et al.: J. Pharm. Biomed. Anal., 41, 1088 (1998)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle