3-(2,3-Dimethoxyphenyl)propionic acid - CAS 10538-48-4
Catalog: |
BB001631 |
Product Name: |
3-(2,3-Dimethoxyphenyl)propionic acid |
CAS: |
10538-48-4 |
Synonyms: |
3-(2,3-dimethoxyphenyl)propanoic acid |
IUPAC Name: | 3-(2,3-dimethoxyphenyl)propanoic acid |
Description: | 3-(2,3-Dimethoxyphenyl)propionic acid (CAS# 10538-48-4) is a phenylalkylcarboxylic acid used in the synthesis of the 5-HT2c receptor agonists as biologically active compounds. |
Molecular Weight: | 210.23 |
Molecular Formula: | C11H14O4 |
Canonical SMILES: | COC1=CC=CC(=C1OC)CCC(=O)O |
InChI: | InChI=1S/C11H14O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-5H,6-7H2,1-2H3,(H,12,13) |
InChI Key: | QPHAUUNQQLRYCJ-UHFFFAOYSA-N |
Boiling Point: | 160 °C / 1 mmHg |
Melting Point: | 64-68 °C (lit.) |
Purity: | 95 % |
Density: | 4 g/cm3 |
Appearance: | White powder |
MDL: | MFCD00029821 |
LogP: | 1.72100 |
GHS Hazard Statement: | H302 (20%): 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 |
WO-2020102574-A1 | The compounds and compositions for treating conditions associated with nlrp activity | 20181116 |
CN-113227055-A | Compounds and compositions for treating conditions associated with NLRP activity | 20181116 |
EP-3880658-A1 | The compounds and compositions for treating conditions associated with nlrp activity | 20181116 |
US-2020055805-A1 | Benzosuberene analogues and related compounds with activity as anticancer agents | 20180817 |
WO-2020037209-A1 | Benzosuberene analogues and related compounds with activity as anticancer agents | 20180817 |
Complexity: | 205 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 210.08920892 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 210.08920892 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 55.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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