WYE-176249 - 10mM in DMSO , CAS No.304881-10-5

CAS: 304881-10-5 Cat. No.: W423155 분자식: C₁₉H₁₃NO₄S 분자량: 351.38 PubChem CID: 135492614

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

VEGF inhibitor

Specifications

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

3.929

HBD 수

1

회전 가능한 결합

3

이름과 식별자

Pubchem Sid

528768476

정식 스마일

COC1=CC=C(C=C1)C2=CSC(=N2)C3=CC4=C(C=C(C=C4)O)OC3=O

IUPAC Name

7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one

InChIKey

JKMMPUXYPPUPRJ-UHFFFAOYSA-N

INCHI

1S/C19H13NO4S/c1-23-14-6-3-11(4-7-14)16-10-25-18(20-16)15-8-12-2-5-13(21)9-17(12)24-19(15)22/h2-10,21H,1H3

PubChem CID

135492614

분자량

351.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers 2,4-disubstituted thiazoles 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - 1-benzopyran - Benzopyran - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Alkyl aryl ether - 2,4-disubstituted 1,3-thiazole - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Azole - Lactone - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• 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: 351.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 351.057 Da
• Monoisotopic Mass: 351.057 Da
• Topological Polar Surface Area: 96.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 532.000
• 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