Carboxyterbinafine - ≥95% , CAS No.99473-14-0

CAS: 99473-14-0 Cat. No.: C1312018 Formula: C₂₁H₂₃NO₂ Peso molecolare: 321.41 PubChem CID: 6443234

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CC(C)(C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O

IUPAC Name

(E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid

InChIKey

DSPCPJFHUUUMEV-XBXARRHUSA-N

INCHI

1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+

Isomeri SMILES

CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O

PubChem CID

6443234

Peso molecolare

321.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Medium-chain fatty acids Branched fatty acids Aralkylamines Amino fatty acids Unsaturated fatty acids Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Medium-chain fatty acid - Amino fatty acid - Branched fatty acid - Aralkylamine - Unsaturated fatty acid - Fatty acyl - Fatty acid - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 321.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 321.173 Da
• Monoisotopic Mass: 321.173 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 522.000
• 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