Methyl 3-(Hydroxymethyl)benzoate - CAS 67853-03-6
Catalog: |
BB033419 |
Product Name: |
Methyl 3-(Hydroxymethyl)benzoate |
CAS: |
67853-03-6 |
Synonyms: |
3-(hydroxymethyl)benzoic acid methyl ester; methyl 3-(hydroxymethyl)benzoate |
IUPAC Name: | methyl 3-(hydroxymethyl)benzoate |
Description: | Methyl 3-(Hydroxymethyl)benzoate (CAS# 67853-03-6) is used in the synthetic preparation of N-acylhydrazone derivatives as lactate dehydrogenase A inhibitors. |
Molecular Weight: | 166.17 |
Molecular Formula: | C9H10O3 |
Canonical SMILES: | COC(=O)C1=CC(=CC=C1)CO |
InChI: | InChI=1S/C9H10O3/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5,10H,6H2,1H3 |
InChI Key: | FGOQWQMPNSYDBL-UHFFFAOYSA-N |
Boiling Point: | 296.5 °C at 760 mmHg |
Density: | 1.177 g/cm3 |
LogP: | 0.96550 |
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 |
Publication Number | Title | Priority Date |
WO-2021155612-A1 | Antimalarial agents | 20200209 |
WO-2021155791-A1 | Antimalarial agents | 20200209 |
WO-2020198537-A1 | Modulators of mas-related g-protein receptor x4 and related products and methods | 20190328 |
US-2021032213-A1 | Modulators of mas-related g-protein receptor x4 and related products and methods | 20190328 |
US-2020188370-A1 | Alk5 inhibitors | 20181211 |
Complexity: | 156 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 166.062994177 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 166.062994177 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 46.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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