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Home> Encyclopedia >   /  Antibiotic and antimicrobial agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals
T6638790 structure
T6638790 structure

T6638790

Iupac Name:(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CAS No.:137234-62-9
Molecular Weight:349.317
1. Names and Identifiers
1.1 Name
T6638790
1.2 Synonyms

MCULE-2406400219 MOLPORT-009-082-723 n-{[1-(4-fluorophenyl)cyclopropyl]methyl}-2-(pyridin-3-yl)quinoline-4-carboxamide Z655105242 ZINC48300423

1.3 CAS No.
137234-62-9
1.4 CID
71616
1.5 Molecular Formula
C16H19N3O4 (isomer)
1.6 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+/m0/s1
1.7 InChkey
BCEHBSKCWLPMDN-MGPLVRAMSA-N
1.8 Canonical Smiles
CC(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
1.9 Isomers Smiles
C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
2. Properties
3.1 Melting point
127-130°C
3.1 Refractive index
1.616
3.1 PSA
76.72000
3.1 logP
2.17690
3. Safety and Handling
4.1 Symbol
GHS02, GHS06, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R22;R36/38
4.1 Safety Statements
S26;S36
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H225-H301 + H311 + H331-H370
4.1 RIDADR
OTH
4.1 Caution Statement
P210-P260-P280-P301 + P310-P311
4.1 WGK Germany
3
4.1 RTECS
UV9145000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:349.317g/mol
  • Molecular Formula:C16H19N3O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.5
  • Exact Mass:349.11504457
  • Monoisotopic Mass:349.11504457
  • Complexity:448
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:76.7
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • Voriconazole is the newest agent in the armamentarium against fungal infections. It is a triazole antifungal with a structure related to that of fluconazole and a spectrum of activity comparable to that of itraconazole. Voriconazole was approved by the Food and Drug Administration in May 2002 for t...
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