tert-butyl 3-carbamimidoylpiperidine-1-carboxylate hydrochloride

• ChemBase ID: 265431
• Molecular Formular: C11H22ClN3O2
• Molecular Mass: 263.76428
• Monoisotopic Mass: 263.14005464
• SMILES: C(=O)(N1CC(C(=N)N)CCC1)OC(C)(C)C.Cl
• Canonical SMILES: NC(=N)C1CCCN(C1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C11H21N3O2.ClH/c1-11(2,3)16-10(15)14-6-4-5-8(7-14)9(12)13;/h8H,4-7H2,1-3H3,(H3,12,13);1H
• InChIKey: HIRSVXRULPSOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-carbamimidoylpiperidine-1-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 3-carbamimidoylpiperidine-1-carboxylate hydrochloride
• Synonyms: tert-butyl 3-[amino(imino)methyl]piperidine-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD13493392
• PubChem SID: 164321341
• PubChem CID: 50988066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8332282
• LogD (pH = 7.4): -1.8322617
• Log P: 0.5822182
• Molar Refractivity: 72.3327 cm^3
• Polarizability: 24.048658 Å^3
• Polar Surface Area: 79.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.715

Product Information

• Purity: 95%