Tram-34
Properties
- Molecular formula
- C22H17ClN2
- Molar mass
- 344.84 g/mol
- Exact mass
- 344.1080 Da
- logP
- 5.38Crippen estimate
- Polar surface area
- 17.8 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 4
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
289905-88-0SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CC=N4InChIKey
KBFUQFVFYYBHBT-UHFFFAOYSA-NInChI
InChI=1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17HCharacterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.49 (d, J = 1.8 Hz, 1H), 7.39 (m, J = 7.7, 1.6 Hz, 1H), 7.36 (m, J = 7.7, 1.6 Hz, 2H), 7.36 (m, J = 7.7 Hz, 4H), 7.36 (m, J = 7.7, 1.6 Hz, 4H), 7.36 (d, J = 2.2 Hz, 1H), 7.34 (m, J = 7.7, 1.6 Hz, 1H), 7.34 (m, J = 7.7, 1.6 Hz, 1H), 7.27 (m, J = 7.7, 1.6 Hz, 1H), 6.22 (t, J = 2.0 Hz, 1H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 143.4, 143.2, 138.7, 133.4, 129.3, 128.6, 128.4, 128.0, 127.6, 127.0, 126.6, 126.4, 105.1, 89.6.[M + H]+
[M + H]+ Calcd for C22H18ClN2 345.1153[M + Na]+
[M + Na]+ Calcd for C22H17ClN2Na 367.0972[M − H]−
[M − H]− Calcd for C22H16ClN2 343.1007Elemental analysis
Anal. Calcd for C22H17ClN2: C, 76.63; H, 4.97; N, 8.12.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with Tram-34
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Tanimoto similarity of circular fingerprints over the whole catalogue.