tert-butyl N-(4-aminobutan-2-yl)carbamate hydrochloride

• ChemBase ID: 267004
• Molecular Formular: C9H21ClN2O2
• Molecular Mass: 224.72824
• Monoisotopic Mass: 224.1291556
• SMILES: C(=O)(NC(CCN)C)OC(C)(C)C.Cl
• Canonical SMILES: NCCC(NC(=O)OC(C)(C)C)C.Cl
• InChI: InChI=1S/C9H20N2O2.ClH/c1-7(5-6-10)11-8(12)13-9(2,3)4;/h7H,5-6,10H2,1-4H3,(H,11,12);1H
• InChIKey: XUYGIQRFKIJQGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-aminobutan-2-yl)carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-(4-aminobutan-2-yl)carbamate hydrochloride
• Synonyms: tert-butyl N-(4-aminobutan-2-yl)carbamate hydrochloride

Database IDs

• MDL Number: MFCD12922828
• PubChem SID: 164322914
• PubChem CID: 47002898

CALCULATED PROPERTIES

• Acid pKa: 15.577947
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.461894
• LogD (pH = 7.4): -1.7315905
• Log P: 0.5461895
• Molar Refractivity: 52.0258 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.225

Product Information

• Purity: 95%