methyl 3-[(piperidin-4-yl)amino]benzoate hydrochloride

• ChemBase ID: 240917
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: C(=O)(c1cc(NC2CCNCC2)ccc1)OC.Cl
• Canonical SMILES: COC(=O)c1cccc(c1)NC1CCNCC1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-17-13(16)10-3-2-4-12(9-10)15-11-5-7-14-8-6-11;/h2-4,9,11,14-15H,5-8H2,1H3;1H
• InChIKey: RZHYHSCUZPFSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(piperidin-4-yl)amino]benzoate hydrochloride
• IUPAC Traditional name: methyl 3-(piperidin-4-ylamino)benzoate hydrochloride
• Synonyms: methyl 3-[(piperidin-4-yl)amino]benzoate hydrochloride

Database IDs

• MDL Number: MFCD22392233
• PubChem SID: 164296827
• PubChem CID: 71756660

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1249712
• LogD (pH = 7.4): -1.4022505
• Log P: 1.0932591
• Molar Refractivity: 68.4335 cm^3
• Polarizability: 25.89104 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%