Itraconazole - Moligand™, ≥98%(HPLC) , CAS No.84625-61-6

CAS: 84625-61-6 Cat. No.: I129771 분자식: C35H38Cl2N8O4 분자량: 705.63 EC 번호: 617-596-9
주문 가능
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. ≥98%(HPLC)
Synonyms
R51211 | 2-(butan-2-yl)-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one | HMS2090M20 | SCHEMBL95627 | I0732 | MLS000863291 | Z2194031989 | R 51,
Storage
Store at 2-8°C
Shipped In
Wet ice
★
Size
USA
독일 (EU)*
Price
Qty
5g
I129771-5g
2 재고 있음
—
US$54.90
25g
I129771-25g
3 재고 있음
—
US$180.90
100g
I129771-100g
3 재고 있음
—
US$570.90
Enter a quantity for the sizes you want to add.
🧪
Why this grade

Moligand™, ≥98%(HPLC) Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 16 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

개요

Itraconazole is a triazole antifungal agent. It inhibits the fungal CYP(cytochrome P450) oxidase-mediated synthesis of ergosterol. Itraconazole also acts as an effective hedgehog signaling inhibitor in a Ptch-independent manner, presumably by binding smoothened (Smo) at a site distinct from that targeted by cyclopamine and SAG. Itraconazole is an inhibitor of CYP3A4.
A traizole antifungal agent

Specifications

동의어
R51211 | 2-(butan-2-yl)-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one | HMS2090M20 | SCHEMBL95627 | I0732 | MLS000863291 | Z2194031989 | R 51,
사양 및 순도
Moligand™, ≥98%(HPLC)
생화학 및 생리적 메커니즘
Cytochrome p450 CYP3A4 inhibitor (IC 50 = 16-26 nM for midazolam hydroxylation). Higher affinity for fungal enzymes over mammalian cytochrome p450. Limited ability to cross the blood-brain barrier. Antifungal activity.
보관 조건
Store at 2-8°C
배송
Wet ice
이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.
등급
Moligand™
참고
Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.
순수함
≥98%(HPLC)
제품 특성
ALogP
5.7
이름과 식별자
Pubchem Sid
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504750712
정식 스마일
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
IUPAC Name
2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
InChIKey
VHVPQPYKVGDNFY-UHFFFAOYSA-N
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
이성체 SMILES
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
WGK 독일
3
RTECS
XZ5481000
분자량
705.63
Reaxy-Rn
4290027
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4290027&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
분류Diazinanes
SubclassPiperazines
Intermediate Tree Nodes Not available
Direct ParentPhenylpiperazines
Alternative Parents N-arylpiperazines  Phenyl-1,2,4-triazoles  Aminophenyl ethers  Phenoxy compounds  Aniline and substituted anilines  Dichlorobenzenes  Dialkylarylamines  Alkyl aryl ethers  Ketals  Aryl chlorides  1,3-dioxolanes  Heteroaromatic compounds  Oxacyclic compounds  Azacyclic compounds  Hydrocarbon derivatives  Organic oxides  Organochlorides  Organopnictogen compounds  
Molecular FrameworkAromatic heteromonocyclic compounds
Substituents Phenylpiperazine - N-arylpiperazine - Phenyltriazole - Phenyl-1,2,4-triazole - Aminophenyl ether - Phenol ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - 1,3-dichlorobenzene - Dialkylarylamine - Aniline or substituted anilines - Halobenzene - Alkyl aryl ether - Ketal - Chlorobenzene - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Azole - 1,2,4-triazole - Triazole - Meta-dioxolane - Heteroaromatic compound - Tertiary amine - Ether - Azacycle - Oxacycle - Acetal - Organochloride - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
설명This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
External Descriptors Not available
3D 구조
상호 작용 화학 구조 모델





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Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
CYP3A4 Tclin Cytochrome P450 3A4 (7 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
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작용 메커니즘
인증서(CoA, COO, BSE/TSE 및 분석 차트)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

13 results found

Lot NumberCertificate Type날짜항목
I2622046Certificate of AnalysisSep 29, 2026 I129771
I2620156Certificate of AnalysisSep 22, 2026 I129771
K2526081Certificate of AnalysisNov 29, 2025 I129771
I2129327Certificate of AnalysisApr 03, 2025 I129771
G2523685Certificate of AnalysisMar 30, 2024 I129771
L2307592Certificate of AnalysisNov 22, 2023 I129771
L2307593Certificate of AnalysisNov 22, 2023 I129771
L2111239Certificate of AnalysisSep 21, 2023 I129771
I2129282Certificate of AnalysisJul 11, 2023 I129771
J2227367Certificate of AnalysisOct 13, 2022 I129771
J2227375Certificate of AnalysisOct 13, 2022 I129771
J2227386Certificate of AnalysisOct 13, 2022 I129771
I2221032Certificate of AnalysisSep 15, 2021 I129771
화학 및 물리적 특성
용해성Soluble in chloroform (50 mg/ml), DMF (~0.5 mg/ml), DMSO (50 mM), water (<1 mg/ml at 25 °C), and ethanol (10 mM, with warming).
감도Heat sensitive
녹는점(°C)167.0 to 171.0 °C
분자량705.600 g/mol
XLogP35.700
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass704.239 Da
Monoisotopic Mass704.239 Da
Topological Polar Surface Area101.000 Ų
Heavy Atom Count49
Formal Charge0
Complexity1120.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
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