Millepachine - ≥99% , CAS No.1393922-01-4

CAS: 1393922-01-4 Cat. No.: M1309448 Molecular Weight: 350.4 PubChem CID: 66573474

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ACTIVATOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1(C=CC2=C(C=CC(=C2O1)C(=O)C=CC3=CC=C(C=C3)OC)OC)C
• IUPAC Name: (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
• InChIKey: GZUOKKIDYHPTAZ-YRNVUSSQSA-N
• INCHI: 1S/C22H22O4/c1-22(2)14-13-18-20(25-4)12-10-17(21(18)26-22)19(23)11-7-15-5-8-16(24-3)9-6-15/h5-14H,1-4H3/b11-7+
• Isomeric SMILES: CC1(C=CC2=C(C=CC(=C2O1)C(=O)/C=C/C3=CC=C(C=C3)OC)OC)C
• PubChem CID: 66573474
• MeSH Entry Terms: millepachine
• Molecular Weight: 350.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,2-dimethyl-1-benzopyrans
• Alternative Parents: Cinnamic acids and derivatives Styrenes Phenoxy compounds Methoxybenzenes Aryl ketones Anisoles Alkyl aryl ethers Enones Acryloyl compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnamic acid or derivatives - 2,2-dimethyl-1-benzopyran - Anisole - Phenoxy compound - Phenol ether - Styrene - Aryl ketone - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - Ether - Oxacycle - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-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

Chemical and Physical Properties

• Molecular Weight: 350.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 350.152 Da
• Monoisotopic Mass: 350.152 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 542.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1