ethyl 4-(4-aminobutanamido)piperidine-1-carboxylate hydrochloride

• ChemBase ID: 257769
• Molecular Formular: C12H24ClN3O3
• Molecular Mass: 293.79026
• Monoisotopic Mass: 293.15061932
• SMILES: N1(C(=O)OCC)CCC(NC(=O)CCCN)CC1.Cl
• Canonical SMILES: NCCCC(=O)NC1CCN(CC1)C(=O)OCC.Cl
• InChI: InChI=1S/C12H23N3O3.ClH/c1-2-18-12(17)15-8-5-10(6-9-15)14-11(16)4-3-7-13;/h10H,2-9,13H2,1H3,(H,14,16);1H
• InChIKey: HAZGOPHPXGZHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-aminobutanamido)piperidine-1-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 4-(4-aminobutanamido)piperidine-1-carboxylate hydrochloride
• Synonyms: ethyl 4-[(4-aminobutanoyl)amino]piperidine-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD11505541
• PubChem SID: 164313679
• PubChem CID: 42948707

CALCULATED PROPERTIES

• Acid pKa: 15.790557
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9935267
• LogD (pH = 7.4): -3.4334147
• Log P: -0.9752686
• Molar Refractivity: 68.2712 cm^3
• Polarizability: 26.779377 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.22

Product Information

• Purity: 95%