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Ethyl 3,5-dihydroxybenzoate

CAT: 0804-HY-W131227-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0804-HY-W131227-01Size:1 g
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Description
Ethyl 3,5-dihydroxybenzoate is an active compound. Ethyl 3,5-dihydroxybenzoate can be used for the research of various biochemical studies[1].
CAS Number
4142-98-7
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Derivative
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/ethyl-3-5-dihydroxybenzoate.html
Purity
99.93
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CCOC(=O)C1=CC(=CC(=C1)O)O
Molecular Formula
C9H10O4
Molecular Weight
182.18
Precautions
H302, H315, H319, H335
References & Citations
[1]QW Zhang, et al. Crystal structure of ethyl 3, 5-dihydroxybenzoate hemihydrate, C9H10O4• ½ H2O. Zeitschrift für Kristallographie - New Crystal Structures.Volume 221 Issue 1-4.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Benzoic acid, 3,5-dihydroxy-, ethyl ester

See also: 3,5Ddihydroxybenzoic acid ethyl ester hemihydrate (annotation moved to).

CAS Number4142-98-7
PubChem CID20098
IUPAC Nameethyl 3,5-dihydroxybenzoate
Molecular FormulaC9H10O4
Molecular Weight182.17
XLogP1.7
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity170
SMILES
CCOC(=O)C1=CC(=CC(=C1)O)O
InChI
InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3
InChIKey
APHYVLPIZUVDTK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzoic acid, 3,5-dihydroxy-, ethyl ester
CAS: 4142-98-7
CID: 20098
Formula: C9H10O4
MW: 182.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.17
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass182.05790880
Monoisotopic Mass182.05790880
Topological Polar Surface Area66.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity170
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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