4-(3-methylphenoxy)piperidine hydrochloride

• ChemBase ID: 15338
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: N1CCC(Oc2cc(ccc2)C)CC1.Cl
• Canonical SMILES: Cc1cccc(c1)OC1CCNCC1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-10-3-2-4-12(9-10)14-11-5-7-13-8-6-11;/h2-4,9,11,13H,5-8H2,1H3;1H
• InChIKey: DWNYKCNHGLQQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(3-methylphenoxy)piperidine hydrochloride
• Synonyms: 4-(3-Methylphenoxy)piperidine hydrochloride; 4-(3-Methylphenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD09064908
• PubChem SID: 160978645
• PubChem CID: 17196729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2346445
• LogD (pH = 7.4): -0.390326
• Log P: 1.9727541
• Molar Refractivity: 57.7188 cm^3
• Polarizability: 22.791573 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H18ClNO

DETAILS

Sigma Aldrich - CBR00772

Other Notes
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Legal Information
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