1,2-Phenylenediacetic acid - CAS 7500-53-0
Catalog: |
BB035221 |
Product Name: |
1,2-Phenylenediacetic acid |
CAS: |
7500-53-0 |
Synonyms: |
2-[2-(carboxymethyl)phenyl]acetic acid |
IUPAC Name: | 2-[2-(carboxymethyl)phenyl]acetic acid |
Description: | 1,2-Phenylenediacetic Acid has been used in the preparation of nanomolar inhibitors of cancer-relevant transcription factor STAT5b. |
Molecular Weight: | 194.18 |
Molecular Formula: | C10H10O4 |
Canonical SMILES: | C1=CC=C(C(=C1)CC(=O)O)CC(=O)O |
InChI: | InChI=1S/C10H10O4/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14) |
InChI Key: | MMEDJBFVJUFIDD-UHFFFAOYSA-N |
Boiling Point: | 401.6 °C at 760 mmHg |
Melting Point: | 150-152 °C |
Purity: | 95 % |
Density: | 1.345 g/cm3 |
Appearance: | Beige to beige-brown needle-like crystalline |
MDL: | MFCD00004329 |
LogP: | 0.94080 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21388808 | 20110401 | Synthesis and proteasome inhibition of lithocholic acid derivatives | Bioorganic & medicinal chemistry letters |
21581216 | 20081129 | Poly[potassium-μ-2-[2-(carboxymethyl)phenyl]acetato] | Acta crystallographica. Section E, Structure reports online |
15811823 | 20050401 | Alkyl phenols and diethylhexyl phthalate in tissues of sheep grazing pastures fertilized with sewage sludge or inorganic fertilizer | Environmental health perspectives |
11741491 | 20011220 | Design and synthesis of non-peptidic inhibitors for the Syk C-terminal SH2 domain based on structure-based in-silico screening | Journal of medicinal chemistry |
Complexity: | 200 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 194.05790880 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 194.05790880 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 74.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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