2-[(4,6-Dimethoxy-2-pyrimidinyl)thio]benzoic acid

C₁₃H₁₂N₂O₄SCAS 110284-79-2292.31 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Sulfide

Properties

Molecular formula: C₁₃H₁₂N₂O₄S
Molar mass: 292.31 g/mol
Exact mass: 292.0518 Da
Melting point: 127–130 °C
logP: 2.34Crippen estimate
Polar surface area: 81.5 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

110284-79-2

SMILES

COc1cc(OC)nc(Sc2ccccc2C(=O)O)n1

InChIKey

DFQPVZIMUBRHGM-UHFFFAOYSA-N

InChI

InChI=1S/C13H12N2O4S/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)

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Names and synonyms

2 names

Benzoic acid, 2-[(4,6-dimethoxy-2-pyrimidinyl)thio]-
2-(4,6-Dimethoxypyrimidin-2-ylsulfanyl)benzoic acid

Work with 2-[(4,6-Dimethoxy-2-pyrimidinyl)thio]benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Pyrithiobac sodium123343-16-849 % similar 2-Methoxynicotinic acid16498-81-049 % similar 2-(Methylthio)benzoic acid3724-10-549 % similar O-Anisic acid579-75-949 % similar 2,2′-Dithiodibenzoic acid119-80-249 % similar Bispyribac125401-75-448 % similar 6-Methoxypicolinic acid26893-73-246 % similar 2-Methoxy-4-pyridinecarboxylic acid105596-63-245 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Methyl-N-(4-nitrophenyl)benzenesulfonamide734-25-8

Elsewhere

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