WAY-632613 - 10mM in DMSO , CAS No.731816-85-6

CAS: 731816-85-6 Cat. No.: W425713 분자식: C₁₅H₁₄N₂O₃S 분자량: 302.34826

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

p38 MAP Kinase inhibitor

Specifications

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

제품 특성

ALogP

2.101

hba_count

4

HBD 수

1

회전 가능한 결합

3

이름과 식별자

정식 스마일

CC1=NC2=C(C(=CS2)C3=CC(=C(C=C3)OC)OC)C(=O)N1

IUPAC Name

5-(3,4-dimethoxyphenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one

InChIKey

FOXUMRCUZSOQHZ-UHFFFAOYSA-N

INCHI

1S/C15H14N2O3S/c1-8-16-14(18)13-10(7-21-15(13)17-8)9-4-5-11(19-2)12(6-9)20-3/h4-7H,1-3H3,(H,16,17,18)

이성체 SMILES

CC1=NC2=C(C(=CS2)C3=CC(=C(C=C3)OC)OC)C(=O)N1

분자량

302.34826

Reaxy-Rn

19784379

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19784379&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Thienopyrimidines Phenoxy compounds Anisoles Pyrimidones Alkyl aryl ethers Thiophenes Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Thienopyrimidine - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Pyrimidone - Pyrimidine - Heteroaromatic compound - Thiophene - Lactam - Ether - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 302.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 302.073 Da
• Monoisotopic Mass: 302.073 Da
• Topological Polar Surface Area: 88.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 443.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1