Itraconazole (IT7) (2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one)

CAS Number: 106461-41-0

Molecular Formula: C22H27N5O2

Purity: 99.69

Intermediate for Triazole DerivativesFacilitates Nucleophilic SubstitutionVersatile in Organic Synthesis

About Itraconazole (IT7) (2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one)

2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one, commonly known as IT-7, is an intermediate compound in the synthesis of Itraconazole, an antifungal medication. IT-7 plays a crucial role in the pharmaceutical manufacturing process of Itraconazole, contributing to it...

Itraconazole (IT7) (2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one) Specifications

CAS Number

106461-41-0

Molecular Formula

C22H27N5O2

Molecular Weight

393.48

IUPAC Name

2-butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

Canonical SMILES

CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)O

InChI Key

FFAQILVGBAELHN-UHFFFAOYSA-N

InChI

1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3

PubChem CID

4445081

MDL Number

MFCD08458255

UNSPSC Code

12181500

eClass

32039000

NACRES

NA.22

HSN No

2933.39.90

CAS Number

106461-41-0

Molecular Formula

C22H27N5O2

Molecular Weight

393.48

IUPAC Name

2-butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

Canonical SMILES

CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)O

InChI Key

FFAQILVGBAELHN-UHFFFAOYSA-N

InChI

1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3

PubChem CID

4445081

MDL Number

MFCD08458255

UNSPSC Code

12181500

eClass

32039000

NACRES

NA.22

HSN No

2933.39.90

Description

Off white colored crystalline powder

Water Content by KF

0.5 % w/w

Chromatographic purity by HPLC

99.69

Molecular Weight

393.48

(H) statements

H315 Causes skin irritation. H319 Causes serious eye irritation. H335 May cause respiratory irritation.

(P) statements

P261 Avoid breathing dust/fume/gas/mist/vapors/spray. P264 Wash skin thoroughly after handling. P271 Use only outdoors or in a well-ventilated area. P280 Wear protective gloves/protective clothing/eye protection/face protection. P302+P352 IF ON SKIN: Wash with plenty of soap and water. P304+P340 IF INHALED: Remove to fresh air and keep at rest in a position comfortable for breathing. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P312 Call a poison center or doctor if you feel unwell. P321 Specific treatment (see supplemental first aid instructions on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P337+P313 If eye irritation persists: Get medical advice/attention. P362 Take off contaminated clothing and wash before reuse. P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked

Pharmaceutical Synthesis

Serves as a key intermediate in the production of Itraconazole, facilitating the construction of its complex triazole ring structure.

Research and Development:

Utilized in the development of antifungal agents, aiding in the study of triazole derivatives and their biological activities.

Conditions for safe storage, including any incompatibilities

Store in a tightly-closed container when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep away from sources of ignition.