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(1-Isobutyl-1H-imidazol-5-yl)methanol - Reagent Grade, high purity , CAS No.226930-88-7
Basic Description
Synonyms
5-hydroxymethyl-1-isobutylimidazole | BJA93088 | (1-Isobutyl-1H-imidazol-5-yl)methanol, AldrichCPR | SCHEMBL5654439 | QHLQRYOQMUYPSS-UHFFFAOYSA-N | FT-0724041 | DTXSID60470583 | BS-36615 | (1-Isobutyl-1H-imidazol-5-yl)methanol | MFCD08060034 | AKOS0063437
Specifications & Purity
Reagent grade
Legal Information
Product of ChemBridge Corp.
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Imidazoles
Intermediate Tree Nodes
Substituted imidazoles
Direct Parent
N-substituted imidazoles
Alternative Parents
Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
N-substituted imidazole - Heteroaromatic compound - 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 n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
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
[3-(2-methylpropyl)imidazol-4-yl]methanol
INCHI
InChI=1S/C8H14N2O/c1-7(2)4-10-6-9-3-8(10)5-11/h3,6-7,11H,4-5H2,1-2H3
InChIKey
QHLQRYOQMUYPSS-UHFFFAOYSA-N
Smiles
CC(C)CN1C=NC=C1CO
Isomeric SMILES
CC(C)CN1C=NC=C1CO
WGK Germany
3
Molecular Weight
154.21
Reaxy-Rn
11063368
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11063368&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
154.210 g/mol
XLogP3
0.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
154.111 Da
Monoisotopic Mass
154.111 Da
Topological Polar Surface Area
38.100 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
117.000
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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