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4-[(1-Naphtho[2,3-d]triazol-1-yl)methyl]benzoic acid , CAS No.202582-08-9
Basic Description
Synonyms
AKOS040758952 | HY-D0033 | DTXSID60357360 | 4-((1H-Naphtho[2,3-d][1,2,3]triazol-1-yl)methyl)benzoic acid | J-100024 | CS-0009924 | 4-[(1-Naphto[2,3-d)triazol-1-yl)-methyl]benzoic acid | 4-(benzo[f]benzotriazol-3-ylmethyl)benzoic acid | AQ-405/42300372 | 4
Storage Temp
Room temperature
Shipped In
Normal
Product Description
4-[(1-Naphtho[2,3-d]triazol-1-yl)methyl]benzoic acid is a reference probe for the cell-permeable, non-fluorescent NO probe Ethyl 4-[(3-amino-2-naphthyl)aminomethyl]benzoate hydrochloride .
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Naphthalenes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Naphthalenes
Alternative Parents
Benzotriazoles Benzoic acids Benzoyl derivatives Triazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Naphthalene - Benzoic acid or derivatives - Benzoic acid - Benzotriazole - Benzoyl - Monocyclic benzene moiety - Azole - Heteroaromatic compound - 1,2,3-triazole - Triazole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
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
4-(benzo[f]benzotriazol-3-ylmethyl)benzoic acid
INCHI
InChI=1S/C18H13N3O2/c22-18(23)13-7-5-12(6-8-13)11-21-17-10-15-4-2-1-3-14(15)9-16(17)19-20-21/h1-10H,11H2,(H,22,23)
InChIKey
CPVINIGXGKJNOS-UHFFFAOYSA-N
Smiles
C1=CC=C2C=C3C(=CC2=C1)N=NN3CC4=CC=C(C=C4)C(=O)O
Isomeric SMILES
C1=CC=C2C=C3C(=CC2=C1)N=NN3CC4=CC=C(C=C4)C(=O)O
Molecular Weight
303.31
Reaxy-Rn
8924350
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8924350&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
303.300 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
303.101 Da
Monoisotopic Mass
303.101 Da
Topological Polar Surface Area
68.000 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
436.000
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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