piperidine-1-carbonyl chloride

• ChemBase ID: 151333
• Molecular Formular: C6H10ClNO
• Molecular Mass: 147.6027
• Monoisotopic Mass: 147.04509163
• SMILES: C1CCN(CC1)C(=O)Cl
• Canonical SMILES: ClC(=O)N1CCCCC1
• InChI: InChI=1S/C6H10ClNO/c7-6(9)8-4-2-1-3-5-8/h1-5H2
• InChIKey: BIFDXOOJPDHKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-1-carbonyl chloride
• IUPAC Traditional name: piperidine-1-carbonyl chloride
• Synonyms: N-Chloroformylpiperidine; NSC 50227; 1-Piperidinecarbonyl chloride; 1-哌啶酰氯

Database IDs

• CAS Number: 13939-69-0
• MDL Number: MFCD00973554
• PubChem SID: 162245488; 24874029
• PubChem CID: 242085

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2741567
• LogD (pH = 7.4): 1.2741567
• Log P: 1.2741567
• Molar Refractivity: 37.1143 cm^3
• Polarizability: 14.176824 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 242 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.18 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H10ClNO

DETAILS

Sigma Aldrich - 518522

Packaging
5 g in glass bottle
Application
Reactant for synthesis of: A coumarin-based HIV-1 Vpr inhibitor1 Antitumor agents as potent chemosensitizers2 Oxime carbamates as reversible inhibitors of fatty acid amide hydrolase3 Dipeptidyl peptidase 4 inhibitors for the treatment of type 2 diabetes4 Bisarylmaleimide glycogen synthase kinase-3 inhibitors5 Lysosomal acid lipase inhibitors and potential Niemann-Pick type C disease therapeutics6