1-Piperazinylpyrazine

C₈H₁₂N₄CAS 34803-68-4164.21 g/mol

Open in Covalent MOL file

Secondary amine Tertiary amine

Properties

Molecular formula: C₈H₁₂N₄
Molar mass: 164.21 g/mol
Exact mass: 164.1062 Da
logP: -0.11Crippen estimate
Polar surface area: 41.0 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed25% of notifiers
H314 Causes severe skin burns and eye damage25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

34803-68-4

SMILES

c1cnc(N2CCNCC2)cn1

InChIKey

HCGFLVDMFDHYJD-UHFFFAOYSA-N

InChI

InChI=1S/C8H12N4/c1-2-11-8(7-10-1)12-5-3-9-4-6-12/h1-2,7,9H,3-6H2

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.41 (d, J = 2.5 Hz, 1H), 7.93 (s, 1H), 7.92 (d, J = 2.5 Hz, 1H), 3.24 (t, J = 7.0 Hz, 4H), 3.06 (t, J = 7.0 Hz, 4H), 1.20 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.6, 146.0, 133.4, 129.5, 51.0, 46.5.

[M + H]+

[M + H]+ Calcd for C8H13N4 165.1135

[M + Na]+

[M + Na]+ Calcd for C8H12N4Na 187.0954

[M − H]−

[M − H]− Calcd for C8H11N4 163.0989

Elemental analysis

Anal. Calcd for C8H12N4: C, 58.51; H, 7.37; N, 34.12.