3-(tetramethyl-1,3,2-dioxaborolan-2-yl)propanamide

• ChemBase ID: 243380
• Molecular Formular: C9H18BNO3
• Molecular Mass: 199.05512
• Monoisotopic Mass: 199.13797384
• SMILES: B1(OC(C(O1)(C)C)(C)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C9H18BNO3/c1-8(2)9(3,4)14-10(13-8)6-5-7(11)12/h5-6H2,1-4H3,(H2,11,12)
• InChIKey: GWMLHEDQHMDLRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)propanamide
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)propanamide
• Synonyms: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)propanamide

Database IDs

• MDL Number: MFCD20726695
• PubChem SID: 164299290
• PubChem CID: 46221221

CALCULATED PROPERTIES

• Acid pKa: 16.241333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9377999
• LogD (pH = 7.4): 0.9378
• Log P: 0.9378
• Molar Refractivity: 48.7077 cm^3
• Polarizability: 21.169207 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.929

Product Information

• Purity: 95%