5-methoxy-2-(piperidine-4-carbonyl)phenol hydrochloride

• ChemBase ID: 173098
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: C1NCCC(C1)C(=O)c1ccc(cc1O)OC.Cl
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c1-17-10-2-3-11(12(15)8-10)13(16)9-4-6-14-7-5-9;/h2-3,8-9,14-15H,4-7H2,1H3;1H
• InChIKey: AFTKVIBPFXVQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(piperidine-4-carbonyl)phenol hydrochloride
• IUPAC Traditional name: 5-methoxy-2-(piperidine-4-carbonyl)phenol hydrochloride
• Synonyms: (2-Hydroxy-4-methoxyphenyl)-4-piperidinyl-methanone Hydrochloride; 2-(5-Methoxy)phenol 4-Piperidinyl Ketone Hydrochloride

Database IDs

• CAS Number: 84162-88-9
• PubChem SID: 164229008
• PubChem CID: 13076391

CALCULATED PROPERTIES

• Acid pKa: 9.747321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3969481
• LogD (pH = 7.4): -0.7130594
• Log P: 1.2424009
• Molar Refractivity: 65.3365 cm^3
• Polarizability: 25.352457 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol

DETAILS

Toronto Research Chemicals - M265340

Intermediate in the preparation of Risperidone derivatives.

REFERENCES

• Strupczewski, J., et al.: J. Med. Chem., 28, 761 (1985)