tert-butyl N-(3-azaniumylpropyl)carbamate chloride

• ChemBase ID: 302601
• Molecular Formular: C8H19ClN2O2
• Molecular Mass: 210.70166
• Monoisotopic Mass: 210.11350554
• SMILES: CC(C)(C)OC(=O)NCCC[NH3+].[Cl-]
• Canonical SMILES: [NH3+]CCCNC(=O)OC(C)(C)C.[Cl-]
• InChI: InChI=1S/C8H18N2O2.ClH/c1-8(2,3)12-7(11)10-6-4-5-9;/h4-6,9H2,1-3H3,(H,10,11);1H
• InChIKey: WUXOJNUZYOFBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-azaniumylpropyl)carbamate chloride
• IUPAC Traditional name: tert-butyl N-(3-ammoniopropyl)carbamate chloride
• Synonyms: N-Boc-1,3-propanediamine hydrochloride; N-tert-Butoxycarbonyl-1,3-diaminopropane hydrochloride; N-Boc-1,3-diaminopropane hydrochloride; N-Boc-1,3-二氨基丙烷盐酸盐

Database IDs

• CAS Number: 127346-48-9
• EC Number: 000-000-0
• MDL Number: MFCD01076598
• Beilstein Number: 3627894

CALCULATED PROPERTIES

• Acid pKa: 16.032581
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.8789184
• LogD (pH = 7.4): -2.1547983
• Log P: 0.12961446
• Molar Refractivity: 58.8998 cm^3
• Polarizability: 18.84614 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161°C

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 否

Product Information

• Purity: 98%