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2,5-Dimethoxybenzoic acid

CAT: 0804-HY-W001936-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0804-HY-W001936-01Size:1 g
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Description
2,5-Dimethoxybenzoic acid is an intermediate used in the synthesis of the galbulimima alkaloid GB 13[1].
CAS Number
2785-98-0
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/2-5-dimethoxybenzoic-acid.html
Purity
99.98
Solubility
DMSO : 20 mg/mL (ultrasonic)
Smiles
O=C(O)C1=CC(OC)=CC=C1OC
Molecular Formula
C9H10O4
Molecular Weight
182.18
Precautions
H302, H315, H319, H335
References & Citations
[1]Mander LN, et al. The total synthesis of the Galbulimima alkaloid GB 13. J Am Chem Soc. 2003;125 (9) :2400-2401.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

2,5-Dimethoxybenzoic acid
CAS Number2785-98-0
PubChem CID76027
IUPAC Name2,5-dimethoxybenzoic acid
Molecular FormulaC9H10O4
Molecular Weight182.17
XLogP1.3
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity180
SMILES
COC1=CC(=C(C=C1)OC)C(=O)O
InChI
InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey
NYJBTJMNTNCTCP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,5-Dimethoxybenzoic acid
CAS: 2785-98-0
CID: 76027
Formula: C9H10O4
MW: 182.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.17
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass182.05790880
Monoisotopic Mass182.05790880
Topological Polar Surface Area55.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity180
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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