3-(4-Methyl-1-piperazine)propan-1-ol

HCID 79208

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Basic information

CAS: 5317-33-9
Standard SMILES: CN1CCN(CCCO)CC1
InChIKey: JKRSQNBRNIYETC-UHFFFAOYSA-N
Molecular formula: C8H18N2O
Average molar mass: 158.24 g/mol
Monoisotopic mass: 158.1419132

Names & identifiers

Preferred name: 3-(4-Methyl-1-piperazine)propan-1-ol
IUPAC: 3-(4-methylpiperazin-1-yl)propan-1-ol
English name: 1-(3-HYDROXYPROPYL)-4-METHYLPIPERAZINE
Molecular formula: C8H18N2O
Molecular weight: 158.24

Names & synonyms

3-(4-Methyl-1-piperazine)propan-1-olEINECS 226-177-6DTXSID80201235NSC 351986RefChem:493272DTXCID80123726226-177-65317-33-91-(3-Hydroxypropyl)-4-methylpiperazine3-(4-methylpiperazin-1-yl)propan-1-ol4-Methyl-1-piperazinepropanolMFCD00009781

Show more names

AKOS BC-0902CHEMBRDG-BB 40139394-Methyl-1-piperazine-1-propanol1-(3-Hydroxypropyl)-4-methyl-pipe3-(N-METHYLPIPERAZINE)-PROPAN-1-OL3-(4-Methylpiperazin-1-yl)-1-propanol

1-Piperazinepropanol, 4-methyl-3-(n-methylpiperazine)-propanolNSC-3519861-piperazinepropanol, 4-methyl-, dihydrochloride3-(4-methylpiperazinyl)propan-1-olNSC-798741-(3-Hydroxypropyl)-4-methyl-piperazineXB7DBM2RWE

Database identifiers

CAS: 5317-33-9
PubChem CID: 79208
DTXSID: DTXSID80201235
UNII: XB7DBM2RWE
EC Number: 226-177-6
Nikkaji: J236.156F

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 26.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 100

Physicochemical properties

Melting point: 30 °C · 30 °C
Boiling point: 75 · 75-78°C/0.5mm
Density: 0.988 · 0.988±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly)
form: Solid
pka: 15.1 · 15.10±0.10(Predicted)
color: White to Off-White
InChI: InChI=1S/C8H18N2O/c1-9-4-6-10(7-5-9)3-2-8-11/h11H,2-8H2,1H3
InChIKey: IIXZEUJZLXHPLB-UHFFFAOYSA-N
SMILES: N1(CCCO)CCN(C)CC1
CAS DataBase Reference: 5317 · 5317-33-9(CAS DataBase Reference)
FDA UNII: 7 DBM2RWE · XB7DBM2RWE
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 24 · 24/25-26
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.