Pyridate
Properties
- Molecular formula
- C19H23ClN2O2S
- Molar mass
- 378.92 g/mol
- Exact mass
- 378.1169 Da
- Melting point
- 27 °C
- Boiling point
- 220 °C
- logP
- 6.39Crippen estimate
- Polar surface area
- 52.1 Ų
- H-bond donors / acceptors
- 0 / 5
- Rotatable bonds
- 9
Hazards
Warning
- H302 Harmful if swallowedAcute toxicity, oral
- H315 Causes skin irritationSkin corrosion/irritation
- H317 May cause an allergic skin reactionSensitization, Skin
- H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
- H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard
Harmonised EU classification (CLP Annex VI, index 607-232-00-7), via PubChem.
Precautionary statements
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, P391, P501
Identifiers
CAS number
55512-33-9SMILES
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1InChIKey
JTZCTMAVMHRNTR-UHFFFAOYSA-NInChI
InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.73 (dd, J = 7.7, 1.6 Hz, 2H), 7.56 (m, J = 7.7 Hz, 2H), 7.49 (s, 1H), 7.46 (m, J = 7.7, 1.6 Hz, 1H), 2.88 (t, J = 7.0 Hz, 2H), 1.67 (quint, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 157.9, 155.7, 155.6, 148.7, 141.4, 128.9, 127.4, 127.3, 120.4, 34.5, 32.5, 30.0, 29.6, 28.9, 24.6, 23.1, 14.0.[M + H]+
[M + H]+ Calcd for C19H24ClN2O2S 379.1242[M + Na]+
[M + Na]+ Calcd for C19H23ClN2NaO2S 401.1061[M − H]−
[M − H]− Calcd for C19H22ClN2O2S 377.1096Elemental analysis
Anal. Calcd for C19H23ClN2O2S: C, 60.23; H, 6.12; N, 7.39; S, 8.46.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
10 names
- Carbonothioic acid, O-(6-chloro-3-phenyl-4-pyridazinyl) S-octyl ester
- CL 11344
- Fenpyrate
- Lentagran
- Pl 3419
- O-(3-Phenyl-6-chloropyridazin-4-yl) octylthiocarbonate
- Tough
- Lentagran WP
- Pyridate 600EC
- Dacaote
Work with Pyridate
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Phenyl stearate637-55-834 % similar
β-Naphthyl laurate6343-73-333 % similar
2-Naphthyl myristate7262-80-833 % similar
Hexyl benzoate6789-88-432 % similar
Octyl benzoate94-50-832 % similar
Heptanophenone1671-75-632 % similar
Octanophenone1674-37-932 % similar
Dodecanophenone1674-38-032 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.