4-amino-N-tert-butylpiperidine-1-carboxamide dihydrochloride

• ChemBase ID: 245771
• Molecular Formular: C10H23Cl2N3O
• Molecular Mass: 272.21512
• Monoisotopic Mass: 271.12181773
• SMILES: C(=O)(N1CCC(CC1)N)NC(C)(C)C.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)C(=O)NC(C)(C)C.Cl.Cl
• InChI: InChI=1S/C10H21N3O.2ClH/c1-10(2,3)12-9(14)13-6-4-8(11)5-7-13;;/h8H,4-7,11H2,1-3H3,(H,12,14);2*1H
• InChIKey: JFKPMFYDLPFAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-tert-butylpiperidine-1-carboxamide dihydrochloride
• IUPAC Traditional name: 4-amino-N-tert-butylpiperidine-1-carboxamide dihydrochloride
• Synonyms: 4-amino-N-tert-butylpiperidine-1-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD23144146
• PubChem SID: 164301681
• PubChem CID: 71757797

CALCULATED PROPERTIES

• Acid pKa: 15.660841
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4454935
• LogD (pH = 7.4): -2.8765252
• Log P: -0.4276682
• Molar Refractivity: 57.0201 cm^3
• Polarizability: 22.291203 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.209

Product Information

• Purity: 95%