tert-butyl N-(6-azaniumylhexyl)carbamate chloride

• ChemBase ID: 302602
• Molecular Formular: C11H25ClN2O2
• Molecular Mass: 252.7814
• Monoisotopic Mass: 252.16045573
• SMILES: CC(C)(C)OC(=O)NCCCCCC[NH3+].[Cl-]
• Canonical SMILES: [NH3+]CCCCCCNC(=O)OC(C)(C)C.[Cl-]
• InChI: InChI=1S/C11H24N2O2.ClH/c1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;/h4-9,12H2,1-3H3,(H,13,14);1H
• InChIKey: JSBWQIZQJOQPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-azaniumylhexyl)carbamate chloride
• IUPAC Traditional name: tert-butyl N-(6-ammoniohexyl)carbamate chloride
• Synonyms: N-Boc-1,6-hexanediamine hydrochloride; N-tert-Butoxycarbonyl-1,6-diaminohexane hydrochloride; N-Boc-1,6-diaminohexane hydrochloride; N-Boc-1,6-二氨基己烷盐酸盐

Database IDs

• CAS Number: 65915-94-8
• EC Number: 265-976-4
• MDL Number: MFCD00039072
• Beilstein Number: 3631740

CALCULATED PROPERTIES

• Acid pKa: 16.227276
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.4878738
• LogD (pH = 7.4): -1.068097
• Log P: 1.5361145
• Molar Refractivity: 72.7464 cm^3
• Polarizability: 24.356916 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 164°C dec.

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 否

Product Information

• Purity: 98%