DMU2139 - ≥98% , CAS No.104890-70-2

CAS: 104890-70-2 Cat. No.: D412221 분자식: C19H15NO2 분자량: 289.33
주문 가능
GRADE & PURITY ≥98%
Synonyms
2-​Propen-​1-​one,1-​(6-​methoxy-​2-​naphthalenyl)​-​3-​(3-​pyridinyl)​-
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
★
Size
USA
독일 (EU)*
Price
Qty
5mg
D412221-5mg
3 재고 있음
—

US$216.90

US$313.90
저장 US$97.00 (30.90%)
25mg
D412221-25mg
3 재고 있음
—

US$648.90

US$840.90
저장 US$192.00 (22.83%)
100mg
D412221-100mg
3 재고 있음
—

US$1,588.90

US$2,059.90
저장 US$471.00 (22.87%)
Enter a quantity for the sizes you want to add.
🧪
Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at -20°C Ships Ice chest + Ice pads 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

개요

Information

DMU2139 is a potent and specific inhibitor ofCYP1B1with IC50 of 9 nM.


Targets

CYP1B1 (Cell-free assay) 9 nM

Specifications

동의어
2-​Propen-​1-​one,1-​(6-​methoxy-​2-​naphthalenyl)​-​3-​(3-​pyridinyl)​-
사양 및 순도
≥98%
생화학 및 생리적 메커니즘
DMU2139 is a potent and specific inhibitor of CYP1B1 with IC50 of 9 nM.
보관 조건
Store at -20°C
배송
Ice chest + Ice pads
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순수함
≥98%
제품 특성
ALogP
3.443
hba_count
3
회전 가능한 결합
4
이름과 식별자
Pubchem Sid
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504767457
정식 스마일
COC1=CC2=C(C=C1)C=C(C=C2)C(=O)C=CC3=CN=CC=C3
IUPAC Name
(E)-1-(6-methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
InChIKey
MPDPEUALCUWORP-RUDMXATFSA-N
INCHI
1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
이성체 SMILES
COC1=CC2=C(C=C1)C=C(C=C2)C(=O)/C=C/C3=CN=CC=C3
분자량
289.33
Reaxy-Rn
35887544
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35887544&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
SuperclassBenzenoids
분류Naphthalenes
SubclassNot available
Intermediate Tree Nodes Not available
Direct ParentNaphthalenes
Alternative Parents Aryl ketones  Anisoles  Alkyl aryl ethers  Pyridines and derivatives  Heteroaromatic compounds  Enones  Acryloyl compounds  Azacyclic compounds  Organonitrogen compounds  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Naphthalene - Anisole - Aryl ketone - Phenol ether - Alkyl aryl ether - Pyridine - Acryloyl-group - Enone - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Ketone - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
설명This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
External Descriptors Not available
3D 구조
상호 작용 화학 구조 모델





관련 대상(인간)
CYP1B1 Tchem Cytochrome P450 1B1 (4 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
CYP1A1 Tchem Cytochrome P450 1A1 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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.

3 results found

Lot NumberCertificate Type날짜항목
K2209411Certificate of AnalysisJul 22, 2022 D412221
K2209436Certificate of AnalysisJul 22, 2022 D412221
K2209480Certificate of AnalysisJul 22, 2022 D412221
화학 및 물리적 특성
용해성Solubility (25°C) In vitro DMSO: 58 mg/mL (200.46 mM); Ethanol: 5 mg/mL (17.28 mM); Water: Insoluble;
DMSO(mg/mL) 최대 용해도58
DMSO(mM) 최대 용해도200.463138976255
물(mg/mL) 최대 용해도<1
분자량289.300 g/mol
XLogP33.800
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass289.11 Da
Monoisotopic Mass289.11 Da
Topological Polar Surface Area39.200 Ų
Heavy Atom Count22
Formal Charge0
Complexity406.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds1
Covalently-Bonded Unit Count1
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