1-(3-Ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethylamine

C₁₂H₁₉NO₄SCAS 253168-94-4273.35 g/mol

Open in Covalent MOL file

Ether Primary amine Sulfone

Properties

Molecular formula: C₁₂H₁₉NO₄S
Molar mass: 273.35 g/mol
Exact mass: 273.1035 Da
logP: 1.14Crippen estimate
Polar surface area: 78.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 6

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H332 Harmful if inhaled66.7% 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, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

253168-94-4

SMILES

CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N)OC

InChIKey

BXUJVINGXQGNFD-UHFFFAOYSA-N

InChI

InChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.83 (m, J = 7.7, 1.6 Hz, 1H), 6.79 (m, J = 7.7 Hz, 1H), 6.79 (d, J = 1.6 Hz, 1H), 4.69 (t, J = 7.0 Hz, 1H), 4.00 (q, J = 7.0 Hz, 2H), 3.80 (s, 3H), 3.64 (d, J = 7.0 Hz, 2H), 2.95 (s, 3H), 1.36 (t, J = 7.0 Hz, 3H), 1.20 (br s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 145.4, 143.6, 136.5, 120.3, 115.0, 113.6, 69.8, 65.1, 56.0, 48.2, 40.1, 14.3.

[M + H]+

[M + H]+ Calcd for C12H20NO4S 274.1108

[M + Na]+

[M + Na]+ Calcd for C12H19NNaO4S 296.0927

[M − H]−

[M − H]− Calcd for C12H18NO4S 272.0962

Elemental analysis

Anal. Calcd for C12H19NO4S: C, 52.73; H, 7.01; N, 5.12; S, 11.73.