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Isopropyl Itraconazole

CAT: 0572-TRC-I872150-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I872150-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
89848-49-7
Synonyms
4-[4-[4-[4-[[cis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1-methylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one; Itraconazole Imp. D (EP); Itraconazole Impurity D
Hazard Statement
No Data Available
Smiles
CC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4
Molecular Formula
C34 H36 Cl2 N8 O4
Molecular Weight
691.61
InChI
InChI=1S/C34H36Cl2N8O4/c1-24(2)44-33(45)43(23-39-44)28-6-4-26(5-7-28)40-13-15-41(16-14-40)27-8-10-29(11-9-27)46-18-30-19-47-34(48-30,20-42-22-37-21-38-42)31-12-3-25(35)17-32(31)36/h3-12,17,21-24,30H,13-16,18-20H2,1-2H3/t30-,34-/m0/s1
Additionnal Information
IUPAC name: 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
Shipping Conditions
Room Temperature

Chemical Information

Isopropyl itraconazole
CAS Number89848-49-7
PubChem CID56593985
IUPAC Name4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
Molecular FormulaC34H36Cl2N8O4
Molecular Weight691.6
XLogP5.1
Topological Polar Surface Area101
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count48
Formal Charge0
Complexity1100
SMILES
CC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5CO[C@@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C34H36Cl2N8O4/c1-24(2)44-33(45)43(23-39-44)28-6-4-26(5-7-28)40-13-15-41(16-14-40)27-8-10-29(11-9-27)46-18-30-19-47-34(48-30,20-42-22-37-21-38-42)31-12-3-25(35)17-32(31)36/h3-12,17,21-24,30H,13-16,18-20H2,1-2H3/t30-,34-/m1/s1
InChIKey
YPJNBOZLRNFTJN-KAODMTDESA-N
Chemical Structure
2D Structure
2D structure of Isopropyl itraconazole
CAS: 89848-49-7
CID: 56593985
Formula: C34H36Cl2N8O4
MW: 691.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight691.6
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass690.2236570
Monoisotopic Mass690.2236570
Topological Polar Surface Area101 Ų
Heavy Atom Count48
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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