[1-(3-phenylpropyl)piperidin-3-yl]methyl 2-phenylbenzoate hydrochloride

• ChemBase ID: 154933
• Molecular Formular: C28H32ClNO2
• Molecular Mass: 450.01218
• Monoisotopic Mass: 449.21215695
• SMILES: c1ccc(cc1)CCCN1CCCC(C1)COC(=O)c1ccccc1c1ccccc1.Cl
• Canonical SMILES: O=C(c1ccccc1c1ccccc1)OCC1CCCN(C1)CCCc1ccccc1.Cl
• InChI: InChI=1S/C28H31NO2.ClH/c30-28(27-18-8-7-17-26(27)25-15-5-2-6-16-25)31-22-24-14-10-20-29(21-24)19-9-13-23-11-3-1-4-12-23;/h1-8,11-12,15-18,24H,9-10,13-14,19-22H2;1H
• InChIKey: VBAFEOBDSOCKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-phenylpropyl)piperidin-3-yl]methyl 2-phenylbenzoate hydrochloride
• IUPAC Traditional name: [1-(3-phenylpropyl)piperidin-3-yl]methyl 2-phenylbenzoate hydrochloride
• Synonyms: Biphenyl-2-carboxylic acid 1-(3-phenyl-propyl)-piperidin-3-ylmethyl ester hydrochloride; KAB-18 hydrochloride

Database IDs

• MDL Number: MFCD19443862
• PubChem SID: 162249071
• PubChem CID: 71312030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2007818
• LogD (pH = 7.4): 4.4000363
• Log P: 6.610615
• Molar Refractivity: 127.3584 cm^3
• Polarizability: 50.87154 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: ≥9 mg/mL
• Apperance: white to tan powder

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C28H31NO2 · HCl

DETAILS

Sigma Aldrich - K4269

Biochem/physiol Actions
KAB-18 is a negative allosteric modulator (NAM) at Hα2 β4 nChR nicotinic cholinergic receptors.