4-(2-Pyrimidinyl)-1-piperazinebutanamine

HCID 12840705CAS 33386-20-8

Substructure search Find similar structures

Basic information

Standard SMILES: NCCCCN1CCN(c2ncccn2)CC1
InChIKey: YDQAUSHJSHIVAD-UHFFFAOYSA-N
Molecular formula: C12H21N5
Average molar mass: 235.33 g/mol
Monoisotopic mass: 235.17969567

Names & identifiers

Preferred name: 4-(2-Pyrimidinyl)-1-piperazinebutanamine
IUPAC: 4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine
English name: 1-(2-Pyrimidinyl)-4-(4-aminobutyl)piperazine
Molecular formula: C12H21N5
Molecular weight: 235.33

Names & synonyms

33386-20-8RefChem:10698544-(2-Pyrimidinyl)-1-piperazinebutanamine4-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-amine4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butan-1-amineMFCD002099124-(AMINOBUTYL)-1-(2-PYRIMIDINYL)-PIPERAZINE1-(2-PYRIMIDINYL)-4-(4-AMINOBUTYL)PIPERAZINESCHEMBL4447104DTXSID10511192YDQAUSHJSHIVAD-UHFFFAOYSA-N

Show more names

GEPI-006RSYY（Lifitegrast)-9Tandospirone Impurity 114-(4-aminobutyl)piperazineTandospirone Impurity 11 HClTandospirone Impurity 11 4HCl4-[4-(2-Pyrimidyl)piperazino]butylamine1-Piperazinebutanamine, 4-(2-pyrimidinyl)-

IBA38620AKOS000156274MB00926DB-024653CS-02171601-(4-Aminobutyl)-4-(2-pyrimidyl)piperazine2-[4(4-aminobutyl)-1-piperazinyl]pyrimidineEN300-69631

Database identifiers

CAS: 33386-20-8
PubChem CID: 12840705
DTXSID: DTXSID10511192
EC Number: 608-867-2

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 58.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 197

Physicochemical properties

Boiling point: 75 °C · 75 °C(Press: 0.4 Torr)
Density: 1.102 · 1.102±0.06 g/cm3(Predicted)
pka: 10.56 · 10.56±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.