CAS 577-68-4 4,5-Dimethoxyphthalic acid (HCID 290988)

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Basic information

CAS: 577-68-4
Standard SMILES: COc1cc(C(=O)O)c(C(=O)O)cc1OC
InChIKey: SKBDLRWFSRLIPP-UHFFFAOYSA-N
Molecular formula: C10H10O6
Average molar mass: 226.18 g/mol
Monoisotopic mass: 226.04773804

Overview

4,5-Dimethoxy-1,2-benzenedicarboxylic acid is a methoxybenzoic acid.

Names & identifiers

Preferred name: 4,5-Dimethoxyphthalic acid
IUPAC: 4,5-dimethoxyphthalic acid
English name: m-Hemipinic acid
Molecular formula: C10H10O6
Molecular weight: 226.18

Names & synonyms

4,5-Dimethoxyphthalic acid577-68-4m-Hemipic acidDTXSID00302955RefChem:1069398DTXCID80254089m-Hemipinic acid4,5-dimethoxybenzene-1,2-dicarboxylic acidmetahemipinic acid4,5-Dimethoxy-1,2-benzenedicarboxylic acidMFCD086936084,5-Dimethoxy-phthalic acid

Show more names

4,5-Dimethoxyphthalicaci2-Carboxy-4,5-dimethoxybenzoic acid

1,2-Benzenedicarboxylic acid, 4,5-dimethoxy-Metahemipic acid1, 4,5-dimethoxy-4,5-DimethoxyphthalicacidPhthalic acid,5-dimethoxy-4,2-benzenedicarboxylic acidSCHEMBL1417516SKL473

Database identifiers

CAS: 577-68-4
PubChem CID: 290988
DTXSID: DTXSID00302955
ChEBI: CHEBI:174164
Nikkaji: J11.516I

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 93.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 248

Experimental & physicochemical properties

Melting Point174 - 175 °C

Physical DescriptionSolid

Physicochemical properties

Melting point: 179 °C · 179 °C
Boiling point: 394.7 · 394.7±42.0 °C(Predicted)
Density: 1.391 · 1.391±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO, Methanol
form: Solid
pka: 3.1 · 3.10±0.10(Predicted)
color: Off-White
InChI: InChI=1S/C10H10O6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKey: SKBDLRWFSRLIPP-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC(OC)=C(OC)C=C1C(O)=O
Symbol(GHS): 7 · GHS07

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Applications

Usesm-Hemipinic Acid is an intermediate in the synthesis of Carbazeran (C175790), a phosphodiesterase inhibitor drug that exhibits chronictropic and inotropic effects.