chempirical

Dipropyl isocinchomeronate

C13H17NO4CAS 136-45-8251.28 g/mol

Open in Covalent MOL file
OOOON
Ester

Properties

Molecular formula
C13H17NO4
Molar mass
251.28 g/mol
Exact mass
251.1158 Da
Density
1.082 g/mL (at 20 °C)
Flash point
93.4 °C (closed cup)
Water solubility
practically insoluble
logP
2.22Crippen estimate
Polar surface area
65.5 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
6

Hazards

Warning
Environmental Hazard (GHS09)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number
136-45-8
SMILES
CCCOC(=O)c1ccc(C(=O)OCCC)nc1
InChIKey
IITCWRFYJWUUPC-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3

Weigh it out

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Names and synonyms

14 names · show all
  • MGK Repellent 326
  • MGK-R 326
  • MGK 326
  • Repel 333
  • ENT 17595
  • NSC 22364
  • Quyingding
  • 2,5-Pyridinedicarboxylic acid, 2,5-dipropyl ester
  • 2,5-Pyridinedicarboxylic acid, dipropyl ester
  • R 326
  • Di-n-propyl isocinchomeronate
  • Di-n-propyl 2,5-pyridinedicarboxylate
  • Dipropyl 2,5-pyridinedicarboxylate
  • Isocinchomeronic acid dipropyl ester

Work with Dipropyl isocinchomeronate

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

2,5-Pyridinedicarboxylic acid diethyl ester5552-44-372 % similar Propyl benzoate2315-68-657 % similar Risocaine94-12-256 % similar Propylparaben94-13-356 % similar Dimethyl pyridine-2,5-dicarboxylate881-86-755 % similar 5,5′-Diethyl [2,2′-bipyridine]-5,5′-dicarboxylate1762-46-553 % similar Propylparaben sodium35285-69-952 % similar [4-(Propoxycarbonyl)phenyl]boronic acid91062-38-352 % similar

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

Same formula

5-Ethylpyridine-2,3-dicarboxylic acid diethyl ester105151-39-1 Benzyloxycarbonyl-L-valine1149-26-4 Boc-3-aminomethylbenzoic acid117445-22-4 Cbz-D-valine1685-33-2 N-((Phenylmethoxy)carbonyl)norvaline21691-43-0 (S)-2-(((Benzyloxy)carbonyl)amino)pentanoic acid21691-44-1 5-(Carbobenzoxyamino)valeric acid23135-50-4 Alibendol26750-81-2

Elsewhere

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