[4-(butylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 74730
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: N(CCCC)C(=O)c1ccc(cc1)B(O)O
• Canonical SMILES: CCCCNC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C11H16BNO3/c1-2-3-8-13-11(14)9-4-6-10(7-5-9)12(15)16/h4-7,15-16H,2-3,8H2,1H3,(H,13,14)
• InChIKey: YPXNMPMFCXGXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(butylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(butylcarbamoyl)phenylboronic acid
• Synonyms: 4-Borono-N-butylbenzamide; 4-(Butylcarbamoyl)benzeneboronic acid; 4-(BUTYLAMINOCARBONYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 252663-48-2
• MDL Number: MFCD03788412
• PubChem SID: 162039648
• PubChem CID: 2773310

CALCULATED PROPERTIES

• Acid pKa: 8.598336
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7444556
• LogD (pH = 7.4): 1.718269
• Log P: 1.7448
• Molar Refractivity: 58.4522 cm^3
• Polarizability: 23.733374 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%