1-(2-isothiocyanatoethyl)piperidine

• ChemBase ID: 52013
• Molecular Formular: C8H14N2S
• Molecular Mass: 170.27516
• Monoisotopic Mass: 170.08776946
• SMILES: C(CN1CCCCC1)N=C=S
• Canonical SMILES: S=C=NCCN1CCCCC1
• InChI: InChI=1S/C8H14N2S/c11-8-9-4-7-10-5-2-1-3-6-10/h1-7H2
• InChIKey: KMTVCPOROYMLTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-isothiocyanatoethyl)piperidine
• IUPAC Traditional name: 1-(2-isothiocyanatoethyl)piperidine
• Synonyms: 2-Piperidinoethyl isothiocyanate; 1-(2-Isothiocyanatoethyl)piperidine; 2-(1-Piperidino)ethyl isothiocyanate; 2-(1-Piperidinyl)ethyl isothiocyanate; 1-(2-Isothiocyanatoethyl)-piperidine; 2-(1-Piperidinyl)ethyl isothiocyanate; 2-Piperidinoethyl isothiocyanate; 2-(1-哌啶基)乙基异硫氰酸酯; 2-(1-哌啶基)乙基异硫代氰酸酯

Database IDs

• CAS Number: 32813-24-4
• EC Number: 000-000-0
• MDL Number: MFCD00041232
• Beilstein Number: 1238446
• PubChem SID: 162056776; 24879866
• PubChem CID: 2760461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7796911
• LogD (pH = 7.4): 0.9920296
• Log P: 1.9386607
• Molar Refractivity: 51.4902 cm^3
• Polarizability: 20.154793 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 104-105 °C(lit.); 84°C/5mm; 84°C/5mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.030 g/mL at 25 °C(lit.); 1.04; 1.040
• Refractive Index: 1.5360; n20/D 1.5350(lit.)

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Toxic (T); X
• UN Number: 2810; UN2922
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; 25-36/37/38
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H14N2S

DETAILS

Sigma Aldrich - 560456

Packaging
1, 5 g in glass bottle
Application
Reactant for synthesis of:
• Urea and thiourea derivatvies as antmalarial chemotherapeutics1
• Neuropeptides S antagonist2
• N-substituted imidazoles3
• Thio-containing compounds4