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1H-1,3-Benzodiazol-5-yl(phenyl)methanamine - 97%, high purity , CAS No.929974-45-8
Basic Description
Synonyms
929974-45-8 | (1H-Benzo[d]imidazol-5-yl)(phenyl)methanamine | 1H-1,3-Benzodiazol-5-yl(phenyl)methanamine | 3H-benzimidazol-5-yl(phenyl)methanamine | 1-(1H-Benzimidazol-6-yl)-1-phenylmethanamine | DTXSID90585437 | MFCD08729229 | AKOS009110432 | BS-29780 | CS-0205467 | EN300-2
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzimidazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzimidazoles
Alternative Parents
Aralkylamines Benzene and substituted derivatives Imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzimidazole - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Azacycle - Primary amine - Organonitrogen compound - Primary aliphatic amine - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
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
3H-benzimidazol-5-yl(phenyl)methanamine
INCHI
InChI=1S/C14H13N3/c15-14(10-4-2-1-3-5-10)11-6-7-12-13(8-11)17-9-16-12/h1-9,14H,15H2,(H,16,17)
InChIKey
CSGGYTQFKDJKFI-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)C(C2=CC3=C(C=C2)N=CN3)N
Isomeric SMILES
C1=CC=C(C=C1)C(C2=CC3=C(C=C2)N=CN3)N
PubChem CID
16227665
Molecular Weight
223.3
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
223.270 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
223.111 Da
Monoisotopic Mass
223.111 Da
Topological Polar Surface Area
54.700 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
250.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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