{4-[4-(dimethylamino)butyl]phenyl}boronic acid

• ChemBase ID: 802013
• Molecular Formular: C12H20BNO2
• Molecular Mass: 221.1037
• Monoisotopic Mass: 221.15870929
• SMILES: B(O)(O)c1ccc(cc1)CCCCN(C)C
• Canonical SMILES: OB(c1ccc(cc1)CCCCN(C)C)O
• InChI: InChI=1S/C12H20BNO2/c1-14(2)10-4-3-5-11-6-8-12(9-7-11)13(15)16/h6-9,15-16H,3-5,10H2,1-2H3
• InChIKey: SDZAJVZZRHRXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(dimethylamino)butyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[4-(dimethylamino)butyl]phenylboronic acid
• Synonyms: (4-[4-(DIMETHYLAMINO)BUTYL]PHENYL)BORONIC ACID

Database IDs

• CAS Number: 922501-02-8

CALCULATED PROPERTIES

• Acid pKa: 8.801636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1045003
• LogD (pH = 7.4): 0.24956338
• Log P: 1.4058946
• Molar Refractivity: 63.1032 cm^3
• Polarizability: 26.045132 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%