1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 63463
• Molecular Formular: C5H10ClN
• Molecular Mass: 119.5926
• Monoisotopic Mass: 119.05017701
• SMILES: Cl.C1=CCNCC1
• Canonical SMILES: N1CCC=CC1.Cl
• InChI: InChI=1S/C5H9N.ClH/c1-2-4-6-5-3-1;/h1-2,6H,3-5H2;1H
• InChIKey: AFCYWWIZGOUXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: 1,2,3,6-tetrahydropyridine hydrochloride
• Synonyms: 1,2,3,6-Tetrahydropyridine hydrochloride; 1,2,3,6-Tetrahydropyridine hydrochloride; 1,2,3,6-四氢吡啶 盐酸盐

Database IDs

• CAS Number: 18513-79-6
• MDL Number: MFCD00216642
• PubChem SID: 24867494; 162029202
• PubChem CID: 16212870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.765106
• LogD (pH = 7.4): -2.0286653
• Log P: 0.45147347
• Molar Refractivity: 27.798 cm^3
• Polarizability: 10.519826 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-191 °C(lit.); -49 - -48°C
• Hydrophobicity(logP): 0.0

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C5H9N · HCl

DETAILS

Sigma Aldrich - 439266

Packaging
1 g in glass bottle