N-cyclopentyl-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzamide

• ChemBase ID: 76678
• Molecular Formular: C17H24BNO3
• Molecular Mass: 301.18836
• Monoisotopic Mass: 301.18492403
• SMILES: O1CC(COB1c1cccc(c1)C(=O)NC1CCCC1)(C)C
• Canonical SMILES: O=C(c1cccc(c1)B1OCC(CO1)(C)C)NC1CCCC1
• InChI: InChI=1S/C17H24BNO3/c1-17(2)11-21-18(22-12-17)14-7-5-6-13(10-14)16(20)19-15-8-3-4-9-15/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: MHKAPNIFTSTPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzamide
• IUPAC Traditional name: N-cyclopentyl-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzamide
• Synonyms: 3-(Cyclopentylaminocarbonyl)phenyl]boronic acid, neopentyl glycol ester; N-Cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 3-(Cyclopentylcarbamoyl)benzeneboronic acid neopentyl glycol ester; 3-(环戊基氨甲酰基)苯硼酸新戊二醇酯

Database IDs

• CAS Number: 850567-45-2
• MDL Number: MFCD06659914
• PubChem SID: 162041582
• PubChem CID: 44118536

CALCULATED PROPERTIES

• Acid pKa: 14.596897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1642
• LogD (pH = 7.4): 4.1642
• Log P: 4.1642
• Molar Refractivity: 81.6121 cm^3
• Polarizability: 33.46595 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C; 158-160°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%