2-(4-aminobutoxy)-1,3,2-dioxaborolane

• ChemBase ID: 2054
• Molecular Formular: C6H14BNO3
• Molecular Mass: 158.99126
• Monoisotopic Mass: 159.10667371
• SMILES: NCCCCOB1OCCO1
• Canonical SMILES: NCCCCOB1OCCO1
• InChI: InChI=1S/C6H14BNO3/c8-3-1-2-4-9-7-10-5-6-11-7/h1-6,8H2
• InChIKey: KTZDASPSWBAPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminobutoxy)-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-aminobutoxy)-1,3,2-dioxaborolane
• Synonyms: 4-(1,3,2-Dioxaborolan-2-Yloxy)Butan-1-Aminium

Database IDs

• PubChem SID: 46506216; 160965508
• PubChem CID: 5288139; 5288140

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2118304
• LogD (pH = 7.4): -1.5044216
• Log P: 1.2101
• Molar Refractivity: 36.6315 cm^3
• Polarizability: 16.65752 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.91
• LOG S: -1.33
• Solubility (Water): 9.14e+00 g/l

DETAILS

DrugBank - DB02308

Drug information: experimental