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Isoindoline-5-carboxylic acid, HCl - 95%, high purity , CAS No.149353-72-0
Discover Isoindoline-5-carboxylic acid, HCl by Aladdin Scientific in 95% for only $358.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
149353-72-0 | ISOINDOLINE-5-CARBOXYLIC ACID HYDROCHLORIDE | ISOINDOLINE-5-CARBOXYLIC ACID HCL | 2,3-dihydro-1H-isoindole-5-carboxylic acid hydrochloride | Isoindoline-5-carboxylic acid, HCl | 2,3-dihydro-1H-isoindole-5-carboxylic acid;hydrochloride | 1H-ISOINDOLE-5-C
Specifications & Purity
≥95%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Isoindoles and derivatives
Subclass
Isoindoles
Intermediate Tree Nodes
Not available
Direct Parent
Isoindoles
Alternative Parents
Isoindolines Aralkylamines Benzenoids Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isoindoline - Isoindole - Aralkylamine - Benzenoid - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.
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
2,3-dihydro-1H-isoindole-5-carboxylic acid;hydrochloride
INCHI
InChI=1S/C9H9NO2.ClH/c11-9(12)6-1-2-7-4-10-5-8(7)3-6;/h1-3,10H,4-5H2,(H,11,12);1H
InChIKey
YGNBOTDTASINFL-UHFFFAOYSA-N
Smiles
C1C2=C(CN1)C=C(C=C2)C(=O)O.Cl
Isomeric SMILES
C1C2=C(CN1)C=C(C=C2)C(=O)O.Cl
Molecular Weight
199.6
Reaxy-Rn
13760383
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13760383&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
199.630 g/mol
XLogP3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
199.04 Da
Monoisotopic Mass
199.04 Da
Topological Polar Surface Area
49.300 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
193.000
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
2
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