4-[(4-bromophenyl)sulfanyl]piperidine hydrochloride

• ChemBase ID: 44684
• Molecular Formular: C11H15BrClNS
• Molecular Mass: 308.6655
• Monoisotopic Mass: 306.97971017
• SMILES: N1CCC(Sc2ccc(Br)cc2)CC1.Cl
• Canonical SMILES: Brc1ccc(cc1)SC1CCNCC1.Cl
• InChI: InChI=1S/C11H14BrNS.ClH/c12-9-1-3-10(4-2-9)14-11-5-7-13-8-6-11;/h1-4,11,13H,5-8H2;1H
• InChIKey: JORSWXJFDJXZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromophenyl)sulfanyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[(4-bromophenyl)sulfanyl]piperidine hydrochloride
• Synonyms: 4-[(4-Bromophenyl)thio]piperidine hydrochloride

Database IDs

• MDL Number: MFCD09152752
• PubChem SID: 162049447
• PubChem CID: 24213900

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.41134402
• LogD (pH = 7.4): 0.30881628
• Log P: 2.806418
• Molar Refractivity: 66.6945 cm^3
• Polarizability: 26.075497 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C; 175-177°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%