Selisistat

C₁₃H₁₃ClN₂OCAS 49843-98-3248.71 g/mol

Open in Covalent MOL file

Amide Aryl halide

Properties

Molecular formula: C₁₃H₁₃ClN₂O
Molar mass: 248.71 g/mol
Exact mass: 248.0716 Da
logP: 2.73Crippen estimate
Polar surface area: 58.9 Å²
H-bond donors / acceptors: 2 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed98.5% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 67 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, P501

Identifiers

CAS number

49843-98-3

SMILES

C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N

InChIKey

FUZYTVDVLBBXDL-UHFFFAOYSA-N

InChI

InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.10 (br s, 1H), 7.68 (d, J = 1.2 Hz, 1H), 7.38 (d, J = 8.1 Hz, 1H), 7.22 (dd, J = 8.1, 1.2 Hz, 1H), 5.80 (br s, 2H), 3.62 (t, J = 7.0 Hz, 1H), 2.77 (t, J = 7.0 Hz, 2H), 2.05 (q, J = 7.0 Hz, 2H), 1.80 (quint, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 178.6, 134.9, 133.9, 128.5, 126.2, 122.2, 121.0, 117.5, 112.1, 51.4, 29.4, 25.8, 23.0.

[M + H]+

[M + H]+ Calcd for C13H14ClN2O 249.0789

[M + Na]+

[M + Na]+ Calcd for C13H13ClN2NaO 271.0609

[M − H]−

[M − H]− Calcd for C13H12ClN2O 247.0644

Elemental analysis

Anal. Calcd for C13H13ClN2O: C, 62.78; H, 5.27; N, 11.26.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

Ex 527
1H-Carbazole-1-carboxamide, 6-chloro-2,3,4,9-tetrahydro-
6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid amide
SEN 0014196
SIRT1 inhibitor III

Work with Selisistat

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

5-Chlorotryptamine3764-94-138 % similar 5-Chlorotryptamine hydrochloride942-26-736 % similar Pigment red 2023089-17-636 % similar 3-Chlorocarbazole2732-25-435 % similar 5-Chloroindole-3-carboxylic acid10406-05-035 % similar 6-Chloro-4-hydroxy-2-(trifluoromethyl)quinoline18706-21-334 % similar Carprofen53716-49-734 % similar 5-Chloroisatoic anhydride4743-17-333 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Harmine hydrochloride343-27-1 9-Aminoacridine hydrochloride monohydrate52417-22-8

Elsewhere

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