Benzofuran-6-carboxylic acid - CAS 77095-51-3
Catalog: |
BB035799 |
Product Name: |
Benzofuran-6-carboxylic acid |
CAS: |
77095-51-3 |
Synonyms: |
Lifitegrast Intermediate 1; Lifitegrast Impurity 29; 6-Benzofurancarboxylic acid; Benzo[b]furan-6-carboxylic acid; Cyclopenta[c]pyran-7-carboxylic acid |
IUPAC Name: | 1-benzofuran-6-carboxylic acid |
Description: | Benzofuran-6-carboxylic Acid (CAS# 77095-51-3) is a reagent in the development of potent LFA-1/ICAM antagonist SAR 118 as an opthalmic solution for treating dry eyes. Preparation of piperidinylpyrimidine derivatives as inhibitors of HIV-1 LTR activation. |
Molecular Weight: | 162.14 |
Molecular Formula: | C9H6O3 |
Canonical SMILES: | C1=CC(=CC2=C1C=CO2)C(=O)O |
InChI: | InChI=1S/C9H6O3/c10-9(11)7-2-1-6-3-4-12-8(6)5-7/h1-5H,(H,10,11) |
InChI Key: | RVDHGRQELZPGCO-UHFFFAOYSA-N |
Boiling Point: | 325.6±15.0°C at 760 mmHg |
Melting Point: | >182°C (dec.) |
Purity: | ≥95% |
Density: | 1.363 g/cm3 |
Solubility: | Soluble in DMSO (Slightly), Methanol (Slightly) |
Appearance: | Dark Yellow to Very Dark Yellow Solid |
Storage: | Store at 2-8°C under inert atmosphere |
LogP: | 2.13100 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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KR-20210065720-A | Process for Preparing Lifitegrast | 20191127 |
Complexity: | 190 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 162.031694049 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 162.031694049 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 50.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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