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(5-Isopropyl-1,2,4-oxadiazol-3-yl)methanol - Reagent Grade, high purity , CAS No.915924-67-3
Basic Description
Synonyms
DTXSID00650867 | AKOS010758713 | (5-Isopropyl-1,2,4-oxadiazol-3-yl)methanol, AldrichCPR | [5-(Propan-2-yl)-1,2,4-oxadiazol-3-yl]methanol | FT-0757583 | CHEMBRDG-BB 4013198 | SCHEMBL9918171 | MFCD08059903 | (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanol | BS
Specifications & Purity
Reagent grade
Legal Information
Product of ChemBridge Corp.
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Oxadiazoles
Intermediate Tree Nodes
Not available
Direct Parent
1,2,4-oxadiazoles
Alternative Parents
Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Heteroaromatic compound - 1,2,4-oxadiazole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 1,2,4-oxadiazoles. These are compounds containing an oxadiazole ring with the oxygen and the two nitrogen atoms at positions 1, 2, and 4, respectively.
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.
Names and Identifiers
IUPAC Name
(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanol
INCHI
InChI=1S/C6H10N2O2/c1-4(2)6-7-5(3-9)8-10-6/h4,9H,3H2,1-2H3
InChIKey
VGQFCAAVDHZPFI-UHFFFAOYSA-N
Smiles
CC(C)C1=NC(=NO1)CO
Isomeric SMILES
CC(C)C1=NC(=NO1)CO
WGK Germany
3
Molecular Weight
142.16
Reaxy-Rn
30364709
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30364709&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
142.160 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
142.074 Da
Monoisotopic Mass
142.074 Da
Topological Polar Surface Area
59.200 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
108.000
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
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