[3-(dipropylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 88575
• Molecular Formular: C13H20BNO3
• Molecular Mass: 249.1138
• Monoisotopic Mass: 249.15362391
• SMILES: B(c1cc(ccc1)C(=O)N(CCC)CCC)(O)O
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)B(O)O)CCC
• InChI: InChI=1S/C13H20BNO3/c1-3-8-15(9-4-2)13(16)11-6-5-7-12(10-11)14(17)18/h5-7,10,17-18H,3-4,8-9H2,1-2H3
• InChIKey: FEDZYTLGLQATCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dipropylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(dipropylcarbamoyl)phenylboronic acid
• Synonyms: 3-(Dipropylcarbamoyl)phenylboronic acid; 3-(N,N-Dipropylaminocarbonyl)benzeneboronic acid 98%; 3-(DIPROPYLCARBAMOYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 850567-39-4
• MDL Number: MFCD06659889
• PubChem SID: 162075501
• PubChem CID: 44119540

CALCULATED PROPERTIES

• Acid pKa: 8.607834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.405763
• LogD (pH = 7.4): 2.3801267
• Log P: 2.4061
• Molar Refractivity: 68.0205 cm^3
• Polarizability: 27.411963 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%