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C₁₉H₁₆N₂O₅CAS 808118-40-3352.35 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Ether Phenol

Properties

Molecular formula: C₁₉H₁₆N₂O₅
Molar mass: 352.35 g/mol
Exact mass: 352.1059 Da
logP: 2.86Crippen estimate
Polar surface area: 108.8 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

808118-40-3

SMILES

Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12

InChIKey

YOZBGTLTNGAVFU-UHFFFAOYSA-N

InChI

InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)

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), 7.75 (d, J = 8.2 Hz, 1H), 7.66 (d, J = 1.3 Hz, 1H), 7.39 (dd, J = 8.2, 1.3 Hz, 1H), 7.31 (t, J = 7.7 Hz, 2H), 7.13 (tt, J = 7.7, 1.6 Hz, 1H), 7.07 (dd, J = 7.7, 1.6 Hz, 2H), 5.90 (br t, J = 5.0 Hz, 1H), 5.30 (br s, 1H), 4.17 (d, J = 5.0 Hz, 2H), 2.55 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 178.0, 166.8, 157.5, 156.3, 154.5, 143.2, 135.2, 134.5, 128.7, 126.7, 123.1, 120.8, 118.9, 118.1, 117.6, 43.1, 23.2.

[M + H]+

[M + H]+ Calcd for C19H17N2O5 353.1132

[M + Na]+

[M + Na]+ Calcd for C19H16N2NaO5 375.0951

[M − H]−

[M − H]− Calcd for C19H15N2O5 351.0986

Elemental analysis

Anal. Calcd for C19H16N2O5: C, 64.77; H, 4.58; N, 7.95.