tert-butyl 4-[(E)-N'-aminoimidamido]piperidine-1-carboxylate hydrochloride

• ChemBase ID: 287659
• Molecular Formular: C11H23ClN4O2
• Molecular Mass: 278.77892
• Monoisotopic Mass: 278.15095368
• SMILES: Cl.C(=O)(OC(C)(C)C)N1CCC(CC1)N/C=N/N
• Canonical SMILES: N/N=C/NC1CCN(CC1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C11H22N4O2.ClH/c1-11(2,3)17-10(16)15-6-4-9(5-7-15)13-8-14-12;/h8-9H,4-7,12H2,1-3H3,(H,13,14);1H
• InChIKey: KDHIXXXRBNCLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(E)-N'-aminoimidamido]piperidine-1-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 4-[(E)-N'-aminoimidamido]piperidine-1-carboxylate hydrochloride
• Synonyms: 1-Boc-4-[(Aminoiminomethyl)amino]piperidine monohydrochloride

Database IDs

• CAS Number: 885049-08-1
• MDL Number: MFCD09999149
• PubChem SID: 180673190
• PubChem CID: 56924227

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4286857
• LogD (pH = 7.4): -1.2691312
• Log P: -0.1010739
• Molar Refractivity: 66.5648 cm^3
• Polarizability: 25.481333 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%