3-(methoxycarbonyl)-5-methylbenzoic acid - CAS 167299-68-5
Catalog: |
BB012378 |
Product Name: |
3-(methoxycarbonyl)-5-methylbenzoic acid |
CAS: |
167299-68-5 |
Synonyms: |
3-methoxycarbonyl-5-methylbenzoic acid; 3-methoxycarbonyl-5-methylbenzoic acid |
IUPAC Name: | 3-methoxycarbonyl-5-methylbenzoic acid |
Description: | 3-(methoxycarbonyl)-5-methylbenzoic acid (CAS# 167299-68-5) is a useful research chemical. |
Molecular Weight: | 194.18 |
Molecular Formula: | C10H10O4 |
Canonical SMILES: | CC1=CC(=CC(=C1)C(=O)OC)C(=O)O |
InChI: | InChI=1S/C10H10O4/c1-6-3-7(9(11)12)5-8(4-6)10(13)14-2/h3-5H,1-2H3,(H,11,12) |
InChI Key: | DJSIZJKPKTXMII-UHFFFAOYSA-N |
Boiling Point: | 356.8 °C at 760 mmHg |
LogP: | 1.47980 |
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-2021123883-A1 | Macrocyclic amides acting as plasmepsin inhbitors for the treatment of malaria | 20191219 |
WO-2020198537-A1 | Modulators of mas-related g-protein receptor x4 and related products and methods | 20190328 |
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WO-2017066742-A1 | Bace-2 inhibitory compounds and related methods of use | 20151016 |
US-2015023988-A1 | Potent and selective inhibitors of nav1.7 | 20130312 |
Complexity: | 236 |
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: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 194.05790880 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 63.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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