Itraconazole | CAS No. 84625-61-6

Itraconazole

Basic Information

CAS Number

84625-61-6

Molecular Formula

C35H38Cl2N8O4

Molecular Weight

705.65 g/mol

AD

Basic Physical Properties

Melting Point

167.0 to 171.0 deg-C

Boiling Point

850°C at 760 mmHg

Density

1.4

Water Solubility

Insoluble in water. Solube in chloroform at 50 mg/ml. Slightly soluble in ethanol or methanol

Solubility

chloroform: 50 mg/mL, clear, colorless

CCC(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl)C

InChI

InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3

InChIKey

VHVPQPYKVGDNFY-UHFFFAOYSA-N

LogP

5.5773000000000055

pKa

3.7(at 25℃)

Topological Polar Surface Area

104.70000000000002 Ų

Hydrogen Bond Donor/Acceptor

0 / 12

Complexity

1120

Safety Information

View Safety Information

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral
H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation

Toxicity

LD50 (14 day) in mice, rats, dogs (mg/kg): >320, >320, >200 orally (Van Cauteren)

Synonyms & References

English

  • Itraconazole
  • 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl methyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
  • oriconazole
  • sporanox
  • Itraconazole solution
  • R51211
  • Asphalt paint
  • Sporanox (TN)
  • Itrizole (TN)
  • ITCZ
  • Itraconazole (Sporanox)
  • Itraconazol [Spanish]
  • cis-Itraconazole
  • VHVPQPYKVGDNFY-ZPGVKDDISA-N
  • DSSTox_CID_3180
  • DSSTox_RID_76908
  • DSSTox_GSID_23180
  • ITZ
  • C35H38Cl2N8O4
  • 4-(4-(4-(4-(((2R,4S)-2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-(sec-butyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
  • 2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-tria
  • Oriconazole
  • Sporanox
  • 2-Butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl methyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
  • 4-(4-(4-(4-((rel-(2R,4S)-2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-(sec-butyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

MDL Number

MFCD00870168

Customs Code

2934999090

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