2-Aminoisophthalic Acid - CAS 39622-79-2
Catalog: |
BB024059 |
Product Name: |
2-Aminoisophthalic Acid |
CAS: |
39622-79-2 |
Synonyms: |
2-aminobenzene-1,3-dicarboxylic acid; 2-aminobenzene-1,3-dicarboxylic acid |
IUPAC Name: | 2-aminobenzene-1,3-dicarboxylic acid |
Description: | 2-Aminoisophthalic Acid (CAS# 39622-79-2) is a useful research chemical. It is used in the synthesis of anthranilic (isophthalic) acid esters and derivatives with biological, agrochemical, fungicidal and insecticidal activities. |
Molecular Weight: | 181.15 |
Molecular Formula: | C8H7NO4 |
Canonical SMILES: | C1=CC(=C(C(=C1)C(=O)O)N)C(=O)O |
InChI: | InChI=1S/C8H7NO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13) |
InChI Key: | LDOMKUVUXZRECL-UHFFFAOYSA-N |
Boiling Point: | 429.717 °C at 760 mmHg |
Density: | 1.551 g/cm3 |
MDL: | MFCD00817808 |
LogP: | 1.24640 |
GHS Hazard Statement: | H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
12236790 | 20020901 | Trifunctional conjugation reagents. Reagents that contain a biotin and a radiometal chelation moiety for application to extracorporeal affinity adsorption of radiolabeled antibodies | Bioconjugate chemistry |
Complexity: | 206 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 181.03750770 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 181.03750770 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 101 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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