CAS 4553-32-6 4-(4-Methylpiperazin-1-yl)butan-1-amine (HCID 6484192)

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Basic information

CAS: 4553-32-6
Standard SMILES: CN1CCN(CCCCN)CC1
InChIKey: NXKRSMDVDRFSBV-UHFFFAOYSA-N
Molecular formula: C9H21N3
Average molar mass: 171.28 g/mol
Monoisotopic mass: 171.17354767

Names & identifiers

Preferred name: 4-(4-Methylpiperazin-1-yl)butan-1-amine
IUPAC: 4-(4-methylpiperazin-1-yl)butan-1-amine
English name: 1-Piperazinebutanamine,4-methyl-(9CI)
Molecular formula: C9H21N3
Molecular weight: 171.28

Names & synonyms

4-(4-methylpiperazin-1-yl)butan-1-amineRefChem:514434815-375-34553-32-64-(4-Methyl-piperazin-1-yl)-butylamineMFCD064468861-Piperazinebutanamine,4-methyl-(9CI)1-(4-Amino-1-butyl)-4-methyl-piperazine4-(4-methylpiperazinyl)butylamine1-Piperazinebutanamine,4-methyl-4-Methyl-1-piperazinebutanamineSCHEMBL856408

Show more names

1-(4-Amino-1-butyl)-4-methyl-piper1-(4-Amino-1-butyl)-4-methyl-piperazine, 98%

SCHEMBL4398831DTXSID30424412NXKRSMDVDRFSBV-UHFFFAOYSA-N1-Piperazinebutanamine, 4-methyl-SBB0105291-(4-aminobutyl)-4-methylpiperazine4-(4-methylpiperazin-1-yl)butanamineAKOS000152446

Database identifiers

CAS: 4553-32-6
PubChem CID: 6484192
DTXSID: DTXSID30424412
EC Number: 815-375-3

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 32.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 108

Physicochemical properties

Boiling point: 130 °C · 130 °C(Press: 18 Torr)
Density: 0.936 · 0.936±0.06 g/cm3(Predicted)
pka: 10.56 · 10.56±0.10(Predicted)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, 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.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501

Chemistry & industry

Applications

Uses4-(4-Methylpiperazin-1-yl)butan-1-amine is a useful research chemical used in the preparation of aminopyridopyrimidinones as tyrosine kinase inhibitors and anticancer agents.