1-{2-[(4-tert-butylphenyl)methyl]propyl}piperidine

• ChemBase ID: 158124
• Molecular Formular: C19H31N
• Molecular Mass: 273.45614
• Monoisotopic Mass: 273.24565
• SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1
• Canonical SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1
• InChI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
• InChIKey: MGNFYQILYYYUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-tert-butylphenyl)methyl]propyl}piperidine
• IUPAC Traditional name: fenpropidin
• Synonyms: Fenpropidin; 苯锈定

Database IDs

• CAS Number: 67306-00-7
• MDL Number: MFCD00242960
• Beilstein Number: 5336091
• PubChem SID: 24869658; 162252260
• PubChem CID: 91694

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9414847
• LogD (pH = 7.4): 2.7863066
• Log P: 5.4082675
• Molar Refractivity: 89.2362 cm^3
• Polarizability: 35.004704 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: TM7292000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H31N

DETAILS

Sigma Aldrich - 46017

Legal Information
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