3,3-Azo-1-butanol - ≥96% , CAS No.25055-82-7

CAS: 25055-82-7 Cat. No.: A355203 Molecular Weight: 100.12 EC Number: 845-003-5

GRADE & PURITY ≥96%

Synonyms

A877724 | SCHEMBL14773014 | DS-8514 | 3-azibutanol | 2-(3-methyldiazirin-3-yl)ethanol | 3,3-azibutan-1-ol | 2-(3-methyl-3H-diazirin-3-yl)ethan-1-ol | F18261 | 3H-Diazirine-3-ethanol, 3-methyl- | AKOS025396057 | MFCD22683730 | 3-ethyl-3H-iazirine-3-thanol

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

application：

3,3-Azo-1-butanol is used in the synthesis of Itraconazole (I937500) analogues for inhibition of endothelial cell proliferation, displaying antiangiogenic and antihedgehog activity. Also used in the synthesis of anticonvulsant methoxypropionamides.

Specifications

Synonyms

A877724 | SCHEMBL14773014 | DS-8514 | 3-azibutanol | 2-(3-methyldiazirin-3-yl)ethanol | 3, 3-azibutan-1-ol | 2-(3-methyl-3H-diazirin-3-yl)ethan-1-ol | F18261 | 3H-Diazirine-3-ethanol, 3-methyl- | AKOS025396057 | MFCD22683730 | 3-ethyl-3H-iazirine-3-thanol

Specifications & Purity

≥96%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504767730
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767730
• Canonical Smiles: CC1(N=N1)CCO
• IUPAC Name: 2-(3-methyldiazirin-3-yl)ethanol
• InChIKey: YXAYZDNOWMFZLL-UHFFFAOYSA-N
• INCHI: 1S/C4H8N2O/c1-4(2-3-7)5-6-4/h7H,2-3H2,1H3
• Isomeric SMILES: CC1(N=N1)CCO
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 100.12
• Reaxy-Rn: 742003
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742003&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azacyclic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azacyclic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azacyclic compounds
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Diazirines Primary alcohols Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Diazirine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azacyclic compounds. These are organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other.
• 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

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Sensitivity: Light sensitive
• Boil Point(°C): ~117.7° C
• Molecular Weight: 100.120 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 100.064 Da
• Monoisotopic Mass: 100.064 Da
• Topological Polar Surface Area: 45.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 93.900
• 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