3-(2-methylphenoxy)piperidine

• ChemBase ID: 20855
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1(OC2CNCCC2)c(C)cccc1
• Canonical SMILES: Cc1ccccc1OC1CCCNC1
• InChI: InChI=1S/C12H17NO/c1-10-5-2-3-7-12(10)14-11-6-4-8-13-9-11/h2-3,5,7,11,13H,4,6,8-9H2,1H3
• InChIKey: YJSMDJHWELLBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenoxy)piperidine
• IUPAC Traditional name: 3-(2-methylphenoxy)piperidine
• Synonyms: 3-(2-Methylphenoxy)piperidine; 3-(o-Tolyloxy)piperidine; 3-(邻-甲苯氧基)哌啶

Database IDs

• CAS Number: 902837-28-9
• MDL Number: MFCD08061101
• PubChem SID: 160984162
• PubChem CID: 24902282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7399293
• LogD (pH = 7.4): 0.36982006
• Log P: 2.430157
• Molar Refractivity: 57.498 cm^3
• Polarizability: 22.792383 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A