Abt 102 - Moligand™,≥98% , CAS No.808756-71-0

CAS: 808756-71-0 Cat. No.: A1353074 Molecular Weight: 348.44

GRADE & PURITY Moligand™, ≥98%

Synonyms

CHEMBL398338 | ABT-102 | ABT102 | (R)-1-(5-(tert-Butyl)-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

CHEMBL398338 | ABT-102 | ABT102 | (R)-1-(5-(tert-Butyl)-2, 3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Purity

≥98%

Product Properties

• ALogP: 4.2

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC2=C(C=C1)C(CC2)NC(=O)NC3=CC=CC4=C3C=NN4
• IUPAC Name: 1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
• InChIKey: TYOYXJNGINZFET-GOSISDBHSA-N
• INCHI: 1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m1/s1
• Isomeric SMILES: CC(C)(C)C1=CC2=C(C=C1)[C@@H](CC2)NC(=O)NC3=CC=CC4=C3C=NN4
• Alternate CAS: 808756-71-0;808756-70-9
• MeSH Entry Terms: ABT 102;ABT-102;ABT102
• Molecular Weight: 348.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Indanes Pyrazoles Heteroaromatic compounds Ureas Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indane - Indazole - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Urea - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
• 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: 348.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 348.195 Da
• Monoisotopic Mass: 348.195 Da
• Topological Polar Surface Area: 69.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 517.000
• 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