Piperazin-1-ylpropanol

HCID 79207

Notes Reactions

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Basic information

CAS: 5317-32-8
Standard SMILES: OCCCN1CCNCC1
InChIKey: LWEOFVINMVZGAS-UHFFFAOYSA-N
Molecular formula: C7H16N2O
Average molar mass: 144.21 g/mol
Monoisotopic mass: 144.12626313

Names & identifiers

Preferred name: Piperazin-1-ylpropanol
IUPAC: 3-piperazin-1-ylpropan-1-ol
English name: 1-Piperazinepropanol
Molecular formula: C7H16N2O
Molecular weight: 144.21

Names & synonyms

5317-32-81-PiperazinepropanolPiperazin-1-ylpropanolEINECS 226-176-0DTXSID20201234RefChem:863393DTXCID20123725226-176-03-(Piperazin-1-Yl)Propan-1-Ol1-(3-HYDROXYPROPYL)PIPERAZINE1-(3-Hydroxypropyl)-piperazine3-piperazin-1-ylpropan-1-ol

Show more names

1-Piperazinepropano1-Piperazine-1-propanol1-Piperazinepropanol 97%1-Piperazinepropanol,98%3-(1-Piperazinyl)propanolN-(3-Hydroxypropyl)piperazine

MFCD000231323-(1-piperazinyl)-1-propanol1-(3-Hydroxypropyl)-4-piperazine1-(3-Hydroxy-1-propyl)piperazineHydroxypropyl-piperazinQuetiapine Impurity 70piperazin-1-ylpropan-ol3-piperazinylpropan-1-ol

Database identifiers

CAS: 5317-32-8
PubChem CID: 79207
DTXSID: DTXSID20201234
ChEMBL: CHEMBL4552088
EC Number: 226-176-0
Nikkaji: J265.542J

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 81.7

Physicochemical properties

Melting point: 49 · 49-53 °C (lit.)
Boiling point: 94 · 94-96°C/1.8mm
Density: 0.993 · 0.993±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 15.1 · 15.10±0.10(Predicted)
form: solid
color: Colourless ified liquid
InChI: 1S/C7H16N2O/c10-7-1-4-9-5-2-8-3-6-9/h8,10H,1-7H2
InChIKey: LWEOFVINMVZGAS-UHFFFAOYSA-N
SMILES: OCCCN1CCNCC1
CAS DataBase Reference: 5317 · 5317-32-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H318-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P405-P501a-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 2 · 2
HS Code: 29335990 · 29335990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (11.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (11.6%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 2
hs_code: 29335990
Signal word: Warning
Symbol(GHS): GHS05,GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H315-H318-H335
Precautionary statements: P261-P280a-P304+P340-P405-P501a-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesReactant for preparation of biologically active molecules:Preparation of chloropyridazine piperazines as human rhinovirus (HRV-3) inhibitorsSynthesis of arylbenzoylpyrrolidine derivatives and their Hsp90 inhibitory activitySynthesis of pyrrolothienopyrazines as novel serotonin-4 receptors antagonistsPreparation of carbamate-functionalized 2,6-disubstituted N-(arylsulfonyl) piperidines as conformationally restricted and orally active γ-secretase inhibitors