1-(4-bromo-1H-pyrazol-1-yl)-2-methylpropan-2-ol - ≥97% , CAS No.1008510-87-9

CAS: 1008510-87-9 Cat. No.: M683115 Molecular Weight: 219.08 EC Number: 865-069-9 PubChem CID: 61035424

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Product Properties

• ALogP: 0.8

Names and Identifiers

• Canonical Smiles: CC(C)(CN1C=C(C=N1)Br)O
• InChIKey: IOUKCMFUEJBHER-UHFFFAOYSA-N
• INCHI: 1S/C7H11BrN2O/c1-7(2,11)5-10-4-6(8)3-9-10/h3-4,11H,5H2,1-2H3
• Isomeric SMILES: CC(C)(CN1C=C(C=N1)Br)O
• PubChem CID: 61035424
• Molecular Weight: 219.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azoles
• Alternative Parents: Tertiary alcohols Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Tertiary alcohol - Azole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azoles. These are organic compounds comprising a five-member nitrogen heterocyclic ring containing at least one other non-carbon atom of either nitrogen, sulfur, or oxygen. The parent compounds are aromatic and have two double bonds; there are successively reduced analogs (azolines and azolidines) with fewer.
• 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

• Molecular Weight: 219.080 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 218.005 Da
• Monoisotopic Mass: 218.005 Da
• Topological Polar Surface Area: 38.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• 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