3-(piperidin-1-ylmethyl)benzoic acid hydrochloride

• ChemBase ID: 101272
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(=O)(c1cc(CN2CCCCC2)ccc1)O.Cl
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCCCC1.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14;/h4-6,9H,1-3,7-8,10H2,(H,15,16);1H
• InChIKey: WLRKCNCUWGKDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-ylmethyl)benzoic acid hydrochloride
• IUPAC Traditional name: 3-(piperidin-1-ylmethyl)benzoic acid hydrochloride
• Synonyms: 3-(piperidinomethyl)benzoic acid hydrochloride 0.5 hydrate

Database IDs

• CAS Number: 7596-82-9
• MDL Number: MFCD07772860
• PubChem SID: 162087160
• PubChem CID: 24229492

CALCULATED PROPERTIES

• Acid pKa: 3.4781854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30900154
• LogD (pH = 7.4): -0.31568623
• Log P: -0.30695197
• Molar Refractivity: 63.9989 cm^3
• Polarizability: 24.491907 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%