2-Chloro-3,4-dimethoxybenzoic acid - CAS 52009-53-7
Catalog: |
BB027679 |
Product Name: |
2-Chloro-3,4-dimethoxybenzoic acid |
CAS: |
52009-53-7 |
Synonyms: |
2-chloro-3,4-dimethoxybenzoic acid |
IUPAC Name: | 2-chloro-3,4-dimethoxybenzoic acid |
Description: | 2-Chloro-3,4-dimethoxybenzoic acid (CAS# 52009-53-7) is an intermediate used in the synthesis of T. brucei phosphodiesterases B1 and B2 inhibitors. |
Molecular Weight: | 216.62 |
Molecular Formula: | C9H9ClO4 |
Canonical SMILES: | COC1=C(C(=C(C=C1)C(=O)O)Cl)OC |
InChI: | InChI=1S/C9H9ClO4/c1-13-6-4-3-5(9(11)12)7(10)8(6)14-2/h3-4H,1-2H3,(H,11,12) |
InChI Key: | YSEIYOHXERRMNN-UHFFFAOYSA-N |
Boiling Point: | 324.2 °C at 760 mmHg |
Density: | 1.337 g/cm3 |
Appearance: | White to off-white powder or crystals |
MDL: | MFCD00084944 |
LogP: | 2.05540 |
GHS Hazard Statement: | H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
Precautionary Statement: | P264, P280, P305+P351+P338, and P337+P313 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021115444-A1 | MONOCYCLIC β-LACTAM COMPOUND AND USE THEREOF | 20191213 |
WO-2021108023-A1 | Penicillin-binding protein inhibitors | 20191126 |
US-2021070774-A1 | Penam derivatives for treating bacterial infections | 20190911 |
WO-2021048613-A2 | Penam derivatives for treating bacterial infections | 20190911 |
US-11040987-B2 | Penam derivatives for treating bacterial infections | 20190911 |
Complexity: | 209 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 216.0189365 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 216.0189365 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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