3-methylpiperidine

• ChemBase ID: 50211
• Molecular Formular: C6H13N
• Molecular Mass: 99.17412
• Monoisotopic Mass: 99.10479942
• SMILES: N1CC(C)CCC1
• Canonical SMILES: CC1CCCNC1
• InChI: InChI=1S/C6H13N/c1-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3
• InChIKey: JEGMWWXJUXDNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpiperidine
• IUPAC Traditional name: 3-methylpiperidine
• Synonyms: 3-Methylpiperidine; β-Pipecoline; 3-Methylpiperidine; 3-METHYLPIPERIDIN; 3-Pipecoline; β-甲基哌啶; 3-哌可啉; 3-甲基哌啶

Database IDs

• CAS Number: 626-56-2; 17305-22-5
• EC Number: 210-953-6
• MDL Number: MFCD00005994
• Beilstein Number: 79807
• PubChem SID: 24897154; 162054974; 24885854
• PubChem CID: 79081

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2122042
• LogD (pH = 7.4): -1.8473892
• Log P: 1.0224605
• Molar Refractivity: 31.307 cm^3
• Polarizability: 12.598926 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -24°C
• Boiling Point: 124-125°C; 125-126 °C/763 mmHg(lit.); 125-126°C/763mm
• Flash Point: 21 °C; 69.8 °F; 8°C(46°F)
• Density: 0.845; 0.845 g/mL at 25 °C(lit.)
• Refractive Index: 1.4470; n20/D 1.447(lit.); n20/D 1.448

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C); Flammable (F); Irritant (Xi)
• UN Number: 1993; UN2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-34; 11-36/37/38
• Safety Statements: 16-23; 16-26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H318; H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P210-P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C6H13N

DETAILS

MP Biomedicals - 05211472

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M73001

Packaging
5, 100 g in glass bottle
Application
Reactant for synthesis of:
• Phenylpropenamide derivatives for anti-hepatitis B virus activity1
• CB2 receptor agonists for treatment of chronic pain2
• Aurora kinase inhibitors3
• Spiroimidazolidinone NPC1L1 inhibitors4
• 1,3,5-Oxadiazinones5
• Selective serotonin 5-HT6 receptor antagonists6

Sigma Aldrich - 68850

Caution
may discolor to yellow on storage
Application
Reactant for synthesis of:
• Phenylpropenamide derivatives for anti-hepatitis B virus activity1
• CB2 receptor agonists for treatment of chronic pain2
• Aurora kinase inhibitors3
• Spiroimidazolidinone NPC1L1 inhibitors4
• 1,3,5-Oxadiazinones5
• Selective serotonin 5-HT6 receptor antagonists6