| Canonical Smiles | C1=CC2=C(C=CN=C2C(=O)O)C(=C1)N |
|---|---|
| IUPAC Name | 5-aminoisoquinoline-1-carboxylic acid |
| InChIKey | NGBQVPOIXGREJI-UHFFFAOYSA-N |
| INCHI | 1S/C10H8N2O2/c11-8-3-1-2-7-6(8)4-5-12-9(7)10(13)14/h1-5H,11H2,(H,13,14) |
| Molecular Weight | 188.18 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoquinolines and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolines and derivatives |
| Alternative Parents | Pyridinecarboxylic acids Benzenoids Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Benzenoid - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. |
| External Descriptors | Not available |
| Molecular Weight | 188.180 g/mol |
|---|---|
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 188.059 Da |
| Monoisotopic Mass | 188.059 Da |
| Topological Polar Surface Area | 76.200 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 232.000 |
| 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 |
