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60241-74-9 | 2,3,6-Trimethoxybenzoic acid
CAS No: 60241-74-9 Catalog No: AG003FFV MDL No:MFCD00092587
Product Description
Catalog Number:
AG003FFV
Chemical Name:
2,3,6-Trimethoxybenzoic acid
CAS Number:
60241-74-9
Molecular Formula:
C10H12O5
Molecular Weight:
212.1993
MDL Number:
MFCD00092587
IUPAC Name:
2,3,6-trimethoxybenzoic acid
InChI:
InChI=1S/C10H12O5/c1-13-6-4-5-7(14-2)9(15-3)8(6)10(11)12/h4-5H,1-3H3,(H,11,12)
InChI Key:
NSKSXYUOXAQHCH-UHFFFAOYSA-N
SMILES:
COc1ccc(c(c1C(=O)O)OC)OC
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.068g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
212.201g/mol
Monoisotopic Mass:
212.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
65A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
Literature
| Title | Journal |
|---|---|
| Smooth muscle relaxant action of benzyl benzoates and salicylic acid derivatives from Brickellia veronicaefolia on isolated guinea-pig ileum. | Planta medica 20050401 |
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