GRADE & PURITY Moligand™, ≥98%

Synonyms

CAS-68377-91-3 | 9DOI1HT306 | .ALPHA.-BROMO-N-CAPROIC ACID [MI] | Tox21_112721 | FT-0602864 | (+/-)-2-(3'-TERT-BUTYLAMINO-2'-HYDROXYPROPYLTHIO)-4-(5'-CARBAMOYL-2'-THIENYL)THIAZOLE HCL | Almarl (TN) | AROTINOLOL HYDROCHLORIDE [MART.] | Arotinolol (hydrochl

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

CAS-68377-91-3 | 9DOI1HT306 | .ALPHA.-BROMO-N-CAPROIC ACID [MI] | Tox21_112721 | FT-0602864 | (+/-)-2-(3'-TERT-BUTYLAMINO-2'-HYDROXYPROPYLTHIO)-4-(5'-CARBAMOYL-2'-THIENYL)THIAZOLE HCL | Almarl (TN) | AROTINOLOL HYDROCHLORIDE [MART.] | Arotinolol (hydrochl

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Room temperature, Desiccated

Shipped In

Normal

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504757399
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757399
• Canonical Smiles: CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O.Cl
• IUPAC Name: 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide;hydrochloride
• InChIKey: XXDAXBZYUXLDRD-UHFFFAOYSA-N
• INCHI: 1S/C15H21N3O2S3.ClH/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20;/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20);1H
• Isomeric SMILES: CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O.Cl
• Alternate CAS: 68377-92-4
• Molecular Weight: 407.99
• Reaxy-Rn: 10042125
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10042125&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxamides
• Alternative Parents: 2-heteroaryl carboxamides 2,4-disubstituted thiazoles 2,5-disubstituted thiophenes Alkylarylthioethers Heteroaromatic compounds 1,2-aminoalcohols Amino acids and derivatives Primary carboxylic acid amides Secondary alcohols Dialkylamines Azacyclic compounds Sulfenyl compounds Hydrochlorides Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Aryl thioether - Thiophene carboxamide - 2,4-disubstituted 1,3-thiazole - 2,5-disubstituted thiophene - Alkylarylthioether - Azole - Thiazole - Heteroaromatic compound - Amino acid or derivatives - 1,2-aminoalcohol - Carboxamide group - Secondary alcohol - Primary carboxylic acid amide - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Secondary amine - Secondary aliphatic amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Amine - Hydrochloride - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Melt Point(°C): 236°C(dec.)(lit.)
• Molecular Weight: 408.000 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 407.056 Da
• Monoisotopic Mass: 407.056 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 406.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3