4-(diphenylmethyl)pyridine

• ChemBase ID: 150171
• Molecular Formular: C18H15N
• Molecular Mass: 245.3184
• Monoisotopic Mass: 245.12044949
• SMILES: c1ccc(cc1)C(c1ccccc1)c1ccncc1
• Canonical SMILES: c1ccc(cc1)C(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C18H15N/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-14,18H
• InChIKey: ZWLWOTHDIGRTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diphenylmethyl)pyridine
• IUPAC Traditional name: 4-(diphenylmethyl)pyridine
• Synonyms: 4-(Diphenylmethyl)pyridine; Diphenyl-4-pyridylmethane; 4-(二苯甲基)吡啶; 二苯基-4-吡啶基甲烷

Database IDs

• CAS Number: 3678-72-6
• EC Number: 222-955-4
• MDL Number: MFCD00006436
• PubChem SID: 24893635; 162244332
• PubChem CID: 77252

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.173709
• LogD (pH = 7.4): 4.266826
• Log P: 4.2681904
• Molar Refractivity: 78.2819 cm^3
• Polarizability: 30.48622 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Pharmacology Properties

• Gene Information: rat ... Slc6a3(24898), Slc6a4(25553)

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C18H15N

DETAILS

Sigma Aldrich - D213209

Packaging
10 g in glass bottle