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1,2-Dihydroxy-3-methoxybenzene

CAT: 0926-FD70745-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0926-FD70745-01Size:25 g
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CAS Number
934-00-9
Synonyms
3-Methoxycatechol; Pyrogallol monomethyl ether
MDL Number
MFCD00002191
Smiles
COC1=CC=CC (=C1O) O
Molecular Formula
C7H8O3
Molecular Weight
140.14 g/mol
Controlled
No

Chemical Information

3-Methoxycatechol

3-methoxycatechol is a member of the class of catechols that is catechol in which a hydrogen that is ortho to one of the hydroxy groups has been replaced by a methoxy group. It displays agonistic activity against G protein-coupled receptor 35 (GPR35). It has a role as a G-protein-coupled receptor agonist. It is a member of catechols and an aromatic ether. It is functionally related to a pyrogallol.

CAS Number934-00-9
PubChem CID13622
IUPAC Name3-methoxybenzene-1,2-diol
Molecular FormulaC7H8O3
Molecular Weight140.14
XLogP0.8
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity105
SMILES
COC1=CC=CC(=C1O)O
InChI
InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3
InChIKey
LPYUENQFPVNPHY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methoxycatechol
CAS: 934-00-9
CID: 13622
Formula: C7H8O3
MW: 140.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight140.14
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass140.047344113
Monoisotopic Mass140.047344113
Topological Polar Surface Area49.7 Ų
Heavy Atom Count10
Formal Charge0
Complexity105
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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