1-benzyl-3-hydroxypiperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 280788
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: C1(C(=O)O)(CN(Cc2ccccc2)CCC1)O.Cl
• Canonical SMILES: OC(=O)C1(O)CCCN(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c15-12(16)13(17)7-4-8-14(10-13)9-11-5-2-1-3-6-11;/h1-3,5-6,17H,4,7-10H2,(H,15,16);1H
• InChIKey: OXYAVWYHHFMODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-hydroxypiperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-benzyl-3-hydroxypiperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-benzyl-3-hydroxypiperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD20441594
• PubChem SID: 180666319
• PubChem CID: 54595370

CALCULATED PROPERTIES

• Acid pKa: 3.1287792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3352269
• LogD (pH = 7.4): -1.3403311
• Log P: -1.3343651
• Molar Refractivity: 64.2286 cm^3
• Polarizability: 25.14964 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): -0.8

Product Information

• Purity: 95%