methyl 2-(piperidin-3-yl)benzoate hydrochloride

• ChemBase ID: 50276
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: c1ccc(c(c1)C(=O)OC)C1CNCCC1.Cl
• Canonical SMILES: COC(=O)c1ccccc1C1CCCNC1.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-16-13(15)12-7-3-2-6-11(12)10-5-4-8-14-9-10;/h2-3,6-7,10,14H,4-5,8-9H2,1H3;1H
• InChIKey: LGZJROHTLVAUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperidin-3-yl)benzoate hydrochloride
• IUPAC Traditional name: methyl 2-(piperidin-3-yl)benzoate hydrochloride
• Synonyms: Methyl 2-(3-piperidinyl)benzoate hydrochloride

Database IDs

• MDL Number: MFCD09055083
• PubChem SID: 162055039
• PubChem CID: 71299296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0503765
• LogD (pH = 7.4): -0.23506625
• Log P: 2.1597414
• Molar Refractivity: 63.4273 cm^3
• Polarizability: 24.673037 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false