tert-butyl N-(3-aminobutyl)carbamate

• ChemBase ID: 247785
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: C(=O)(OC(C)(C)C)NCCC(N)C
• Canonical SMILES: CC(CCNC(=O)OC(C)(C)C)N
• InChI: InChI=1S/C9H20N2O2/c1-7(10)5-6-11-8(12)13-9(2,3)4/h7H,5-6,10H2,1-4H3,(H,11,12)
• InChIKey: MSCLVLGMLLYXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-aminobutyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-aminobutyl)carbamate
• Synonyms: tert-butyl N-(3-aminobutyl)carbamate; tert-Butyl (3-aminobutyl)carbamate

Database IDs

• CAS Number: 878799-20-3
• MDL Number: MFCD06804533
• PubChem SID: 164303695
• PubChem CID: 45072485

CALCULATED PROPERTIES

• Acid pKa: 16.06759
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.47213
• LogD (pH = 7.4): -1.9133339
• 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

• Hydrophobicity(logP): 1.225

Product Information

• Purity: 95%; 95+%