SC 50605 , CAS No.138828-39-4

CAS: 138828-39-4 Cat. No.: S1234991 Fórmula: C₃₀H₃₅NO₆S Peso molecular: 537.7

Storage

Room temperature

Shipped In

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Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

ANTAGONIST

Nombres e identificadores

• Sonrisas canónicas: CCCC1=C(C=CC2=C1OC(CC2)C(=O)O)OCCCOC3=C(C(=C(C=C3)C4=CSC=N4)OC)CC5CC5
• IUPAC Name: 7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
• InChIKey: NFHKAMAWIQHXAT-UHFFFAOYSA-N
• INCHI: 1S/C30H35NO6S/c1-3-5-22-25(11-8-20-9-12-27(30(32)33)37-28(20)22)35-14-4-15-36-26-13-10-21(24-17-38-18-31-24)29(34-2)23(26)16-19-6-7-19/h8,10-11,13,17-19,27H,3-7,9,12,14-16H2,1-2H3,(H,32,33)
• Peso molecular: 537.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Thiazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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

Propiedades químicas y físicas

• Peso molecular: 537.700 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 13
• Exact Mass: 537.219 Da
• Monoisotopic Mass: 537.219 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 752.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 138828-39-4, the molecular formula is C30H35NO6S, and the molecular weight is 537.7 g/mol. InChIKey NFHKAMAWIQHXAT-UHFFFAOYSA-N.

What documentation is provided?

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