1-methyl-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 69602
• Molecular Formular: C6H12ClN
• Molecular Mass: 133.61918
• Monoisotopic Mass: 133.06582707
• SMILES: C1CC=CCN1C.Cl
• Canonical SMILES: CN1CCC=CC1.Cl
• InChI: InChI=1S/C6H11N.ClH/c1-7-5-3-2-4-6-7;/h2-3H,4-6H2,1H3;1H
• InChIKey: FQEGQFSNKIAVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: 1-methyl-3,6-dihydro-2H-pyridine hydrochloride
• Synonyms: 1-Methyl-1,2,3,6-tetrahydropyridine hydrochloride; 1-Methyl-1,2,3,6-tetrahydropyridine hydrochloride; 1-甲基-1,2,3,6-四氢吡啶 盐酸盐

Database IDs

• CAS Number: 73107-26-3
• MDL Number: MFCD00074973
• PubChem SID: 24859891; 162035328
• PubChem CID: 2724681

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.4977002
• LogD (pH = 7.4): -1.0826244
• Log P: 0.8345214
• Molar Refractivity: 33.0927 cm^3
• Polarizability: 12.366833 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-202 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C6H11N · HCl

DETAILS

Sigma Aldrich - 332380

Packaging
1 kg in glass bottle