Coumarin 102 - ≥97%(HPLC)(N) , CAS No.41267-76-9

CAS: 41267-76-9 Cat. No.: C153961 Formula: C₁₆H₁₇NO₂ Molecular Weight: 255.32 EC Number: 255-285-6

GRADE & PURITY ≥97%(HPLC)(N)

Synonyms

2,3,6,7-Tetrahydro-9-methyl-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one | 1H,11H-[1]Benzopyrano[6,7,8-ij]quinolizin-11-one, 2,3,6,7-tetrahydro-9-methyl- | STK325582 | beta-Glycerophosphoric Acid Disodium Salt | Q27122741 | 1H,5H,11H-(1)Benzopyrano

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2,3,6,7-Tetrahydro-9-methyl-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one | 1H,11H-[1]Benzopyrano[6,7,8-ij]quinolizin-11-one, 2,3,6,7-tetrahydro-9-methyl- | STK325582 | beta-Glycerophosphoric Acid Disodium Salt | Q27122741 | 1H,5H,11H-(1)Benzopyrano

Specifications & Purity

≥97%(HPLC)(N)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)(N)

Names and Identifiers

Pubchem Sid

488186844

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186844

Canonical Smiles

CC1=CC(=O)OC2=C1C=C3CCCN4C3=C2CCC4

IUPAC Name

6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

InChIKey

XHXMPURWMSJENN-UHFFFAOYSA-N

INCHI

1S/C16H17NO2/c1-10-8-14(18)19-16-12-5-3-7-17-6-2-4-11(15(12)17)9-13(10)16/h8-9H,2-7H2,1H3

Isomeric SMILES

CC1=CC(=O)OC2=C1C=C3CCCN4C3=C2CCC4

RTECS

DJ3320000

Molecular Weight

255.32

Reaxy-Rn

1220752

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1220752&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: Hydroquinolines 1-benzopyrans Dialkylarylamines Pyranones and derivatives Aralkylamines Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - Tetrahydroquinoline - 1-benzopyran - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Pyranone - Aralkylamine - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Tertiary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• External Descriptors: 7-aminocoumarins

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

• Melt Point(°C): 151 °C
• Molecular Weight: 255.310 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 255.126 Da
• Monoisotopic Mass: 255.126 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 430.000
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

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 41267-76-9, the molecular formula is C16H17NO2, and the molecular weight is 255.32 g/mol. InChIKey XHXMPURWMSJENN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.