tert-butyl 4-carbamimidamidopiperidine-1-carboxylate hydrochloride

• ChemBase ID: 66991
• Molecular Formular: C11H23ClN4O2
• Molecular Mass: 278.77892
• Monoisotopic Mass: 278.15095368
• SMILES: N1(CCC(CC1)NC(=N)N)C(=O)OC(C)(C)C.Cl
• Canonical SMILES: O=C(N1CCC(CC1)NC(=N)N)OC(C)(C)C.Cl
• InChI: InChI=1S/C11H22N4O2.ClH/c1-11(2,3)17-10(16)15-6-4-8(5-7-15)14-9(12)13;/h8H,4-7H2,1-3H3,(H4,12,13,14);1H
• InChIKey: HYZASXQVPHIDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885049-08-1
• PubChem SID: 162032727
• PubChem CID: 45789692

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.447712
• LogD (pH = 7.4): -2.4457176
• Log P: -0.032278366
• Molar Refractivity: 75.7849 cm^3
• Polarizability: 25.200916 Å^3
• Polar Surface Area: 91.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%