tert-butyl N-(4-aminobutyl)carbamate hydrochloride

• ChemBase ID: 293531
• Molecular Formular: C9H21ClN2O2
• Molecular Mass: 224.72824
• Monoisotopic Mass: 224.1291556
• SMILES: NCCCCNC(=O)OC(C)(C)C.Cl
• Canonical SMILES: NCCCCNC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C9H20N2O2.ClH/c1-9(2,3)13-8(12)11-7-5-4-6-10;/h4-7,10H2,1-3H3,(H,11,12);1H
• InChIKey: GWPFSBFDCMJTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-aminobutyl)carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-(4-aminobutyl)carbamate hydrochloride
• Synonyms: tert-Butyl (4-aminobutyl)carbamate hydrochloride

Database IDs

• CAS Number: 33545-98-1
• MDL Number: MFCD02090802
• PubChem SID: 180679062
• PubChem CID: 44828815

CALCULATED PROPERTIES

• Acid pKa: 16.146557
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3680544
• LogD (pH = 7.4): -1.745927
• Log P: 0.6469771
• Molar Refractivity: 52.2516 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%