1-Methylpiperidin-3-ol

3-Piperidinol, 1-methyl-

HCID 98016CAS 3554-74-3

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Grundinformationen

Standard-SMILES: CN1CCCC(O)C1
InChIKey: UKANCZCEGQDKGF-UHFFFAOYSA-N
Summenformel: C6H13NO
Durchschnittliche Molmasse: 115,17 g/mol
Monoisotopische Masse: 115,09971404

Namen und Bezeichner

Bevorzugter Name: 3-Piperidinol, 1-methyl-
IUPAC: 1-methylpiperidin-3-ol
Lokaler Name: 1-Methylpiperidin-3-ol
Englischer Name: 3-Hydroxy-1-methylpiperidine
Summenformel: C6H13NO
Molmasse: 115.17

Namen und Synonyme

3-Hydroxy-1-methylpiperidine1-Methylpiperidin-3-ol3554-74-31-Methyl-3-piperidinolN-Methyl-3-piperidinol3-Piperidinol, 1-methyl-3-Hydroxy-N-methylpiperidine1-Methyl-3-hydroxypiperidineN-Methyl-3-hydroxypiperidineEINECS 222-609-2NSC 68348UKANCZCEGQDKGF-UHFFFAOYSA-

Weitere Namen anzeigen

NM3PPOL1-methyl-3-ol1-methyl-3-piperidinoN-Methyl-3-piperidinol 98%3-Hydroxy-l-methylpiperidine

DTXSID90883920RefChem:505033DTXCID50835248222-609-2InChI=1/C6H13NO/c1-7-4-2-3-6(8)5-7/h6,8H,2-5H2,1H3MFCD00006495CHEMBL21531NSC68348

Datenbank-Bezeichner

CAS: 3554-74-3
PubChem CID: 98016
DTXSID: DTXSID90883920
ChEMBL: CHEMBL21531
EC Number: 222-609-2
Nikkaji: J185F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 23,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 74,9

Physikochemische Eigenschaften

Siedepunkt: 76 · 76-78 °C11 mm Hg(lit.)
Dichte: 0.999 g/mL · 0.999 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.475
Flammpunkt: 158 °F · 158 °F
pka: 14.95 · 14.95±0.20(Predicted)
Aggregatzustand: liquid
Farbe: Clear, orange
Wasserlöslichkeit: Fully misicible in water.
BRN: 103017 · 103017
InChI: InChI=1S/C6H13NO/c1-7-4-2-3-6(8)5-7/h6,8H,2-5H2,1H3
InChIKey: UKANCZCEGQDKGF-UHFFFAOYSA-N
SMILES: N1(C)CCCC(O)C1
CAS Datenbank: 3554 · 3554-74-3(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Piperidinol, 1-methyl-(3554-74-3)
EPA chemische Informationen: 3 · 3-Piperidinol, 1-methyl- (3554-74-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29333990
risk_code: 36/37/38-6/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information3-Piperidinol, 1-methyl-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenReactant for:• ;Optimization of Novobiocin scaffold to produce antitumor agents1• ;Formation of carbamates and N-alkylimidazoles2Reactant for synthesis of:• ;Pyridine derivatives as CDK5 inhibitors3• ;Phenylcarbamate derivatives as ligands for nicotinic acetylcholine receptors4• ;Amino phosphite ligands5• ;Mexiletine enantiomers by nucleophilic aromatic substitution6