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C₁₉H₁₂ClN₃O₂CAS 1009820-21-6349.77 g/mol

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Aryl halide Carboxylic acid Secondary amine

Properties

Molecular formula: C₁₉H₁₂ClN₃O₂
Molar mass: 349.77 g/mol
Exact mass: 349.0618 Da
logP: 4.88Crippen estimate
Polar surface area: 75.1 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

1009820-21-6

SMILES

C1=CC(=CC(=C1)Cl)NC2=NC3=C(C=CC(=C3)C(=O)O)C4=C2C=CN=C4

InChIKey

MUOKSQABCJCOPU-UHFFFAOYSA-N

InChI

InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 9.19 (s, 1H), 8.92 (d, J = 4.9 Hz, 1H), 8.46 (d, J = 1.6 Hz, 1H), 8.36 (dd, J = 7.7, 1.6 Hz, 1H), 7.96 (d, J = 7.7 Hz, 1H), 7.86 (d, J = 4.9 Hz, 1H), 7.29 (t, J = 7.7 Hz, 1H), 7.09 (t, J = 1.6 Hz, 1H), 7.04 (dt, J = 7.7, 1.6 Hz, 1H), 6.97 (dt, J = 7.7, 1.6 Hz, 1H), 3.60 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.7, 163.4, 162.1, 149.4, 149.3, 148.1, 144.0, 135.6, 130.6, 130.2, 128.3, 127.7, 127.6, 124.5, 123.2, 122.6, 121.1, 117.9, 115.7.

[M + H]+

[M + H]+ Calcd for C19H13ClN3O2 350.0691

[M + Na]+

[M + Na]+ Calcd for C19H12ClN3NaO2 372.0510

[M − H]−

[M − H]− Calcd for C19H11ClN3O2 348.0545

Elemental analysis

Anal. Calcd for C19H12ClN3O2: C, 65.24; H, 3.46; N, 12.01.