Carazolol, (R)- , CAS No.78859-34-4

CAS: 78859-34-4 Cat. No.: C941858 PubChem CID: 13023331

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O

IUPAC Name

(2R)-1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol

InChIKey

BQXQGZPYHWWCEB-CYBMUJFWSA-N

INCHI

1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m1/s1

Isomeri SMILES

CC(C)NC[C@H](COC1=CC=CC2=C1C3=CC=CC=C3N2)O

CAS alternativo

78859-34-4

PubChem CID

13023331

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: Indoles Phenol ethers Alkyl aryl ethers Pyrroles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Indole - Phenol ether - Alkyl aryl ether - Benzenoid - Pyrrole - Heteroaromatic compound - 1,2-aminoalcohol - Secondary alcohol - Secondary amine - Ether - Secondary aliphatic amine - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
• 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: 298.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 298.168 Da
• Monoisotopic Mass: 298.168 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 350.000
• 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