Metofenazate-d9 , CAS No.388-51-2(unlabeled)

CAS: 388-51-2(unlabeled) Cat. No.: M332384 Formula: C₃₁H₂₇D₉ClN₃O₅S Peso molecolare: 607.21

Synonyms

CHEBI:59116 | Methophenazine | Metofenazatum | METOFENAZATE [MI] | 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate | Q4492673 | UNII-27J5OW8OGT | 1-Piperazineethanol, 4-(3-(2-chlorophenothiazin-10-yl)propyl)-, 3,4,

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

CHEBI:59116 | Methophenazine | Metofenazatum | METOFENAZATE [MI] | 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate | Q4492673 | UNII-27J5OW8OGT | 1-Piperazineethanol, 4-(3-(2-chlorophenothiazin-10-yl)propyl)-, 3,4,

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl
• IUPAC Name: 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
• InChIKey: BAQLUVXNKOTTHU-UHFFFAOYSA-N
• INCHI: 1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3
• Isomeri SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl
• Peso molecolare: 607.21
• Reaxy-Rn: 773134
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=773134&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Alkyldiarylamines Gallic acid and derivatives P-methoxybenzoic acids and derivatives Diarylthioethers M-methoxybenzoic acids and derivatives Benzoic acid esters Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers N-alkylpiperazines 1,4-thiazines Aryl chlorides Carboxylic acid esters Amino acids and derivatives Trialkylamines Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organochlorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Gallic acid or derivatives - Alkyldiarylamine - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Diarylthioether - Benzoate ester - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Aryl thioether - Phenol ether - Tertiary aliphatic/aromatic amine - Methoxybenzene - N-alkylpiperazine - Alkyl aryl ether - Aryl chloride - Benzenoid - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Para-thiazine - Piperazine - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Thioether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
• External Descriptors: phenothiazines - organochlorine compound - N-alkylpiperazine

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

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 598.200 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 597.206 Da
• Monoisotopic Mass: 597.206 Da
• Topological Polar Surface Area: 89.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 807.000
• 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