Trimethylcolchicinic Acid - ≥95% , CAS No.3482-37-9

CAS: 3482-37-9 Cat. No.: T1064555 Molecular Weight: 343.37 EC Number: 222-464-5 PubChem CID: 453131

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)O)N)OC)OC
• IUPAC Name: (7S)-7-amino-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
• InChIKey: IRVWPZRYDQROLU-ZDUSSCGKSA-N
• INCHI: 1S/C19H21NO5/c1-23-16-8-10-4-6-13(20)12-9-15(22)14(21)7-5-11(12)17(10)19(25-3)18(16)24-2/h5,7-9,13H,4,6,20H2,1-3H3,(H,21,22)/t13-/m0/s1
• Isomeric SMILES: COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)O)N)OC)OC
• PubChem CID: 453131
• Molecular Weight: 343.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbon derivatives
    • Class Tropones
      • Subclass Tropolones

• Kingdom: Organic compounds
• Superclass: Hydrocarbon derivatives
• Class: Tropones
• Subclass: Tropolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropolones
• Alternative Parents: Anisoles Aralkylamines Alkyl aryl ethers Cyclic ketones Organopnictogen compounds Organic oxides Monoalkylamines
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tropolone - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Cyclic ketone - Ether - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Amine - Organic oxide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tropolones. These are compounds containing tropone ring with a hydroxyl group at ring position 2.
• 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: 343.400 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 343.142 Da
• Monoisotopic Mass: 343.142 Da
• Topological Polar Surface Area: 91.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 623.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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