methyl 2-(4-aminopiperidin-1-yl)pyridine-4-carboxylate hydrochloride

• ChemBase ID: 285874
• Molecular Formular: C12H18ClN3O2
• Molecular Mass: 271.74322
• Monoisotopic Mass: 271.10875451
• SMILES: N1(c2cc(C(=O)OC)ccn2)CCC(CC1)N.Cl
• Canonical SMILES: COC(=O)c1ccnc(c1)N1CCC(CC1)N.Cl
• InChI: InChI=1S/C12H17N3O2.ClH/c1-17-12(16)9-2-5-14-11(8-9)15-6-3-10(13)4-7-15;/h2,5,8,10H,3-4,6-7,13H2,1H3;1H
• InChIKey: DZZPSDWURGXRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-aminopiperidin-1-yl)pyridine-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-(4-aminopiperidin-1-yl)pyridine-4-carboxylate hydrochloride
• Synonyms: methyl 2-(4-aminopiperidin-1-yl)pyridine-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD21602654
• PubChem SID: 180671405
• PubChem CID: 72119435

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4106095
• LogD (pH = 7.4): -1.8133881
• Log P: 0.67272955
• Molar Refractivity: 66.0503 cm^3
• Polarizability: 25.00501 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 0.169

Product Information

• Purity: 95%