[4-(morpholin-4-yl)phenyl]boronic acid

• ChemBase ID: 91498
• Molecular Formular: C10H14BNO3
• Molecular Mass: 207.03406
• Monoisotopic Mass: 207.10667371
• SMILES: O1CCN(c2ccc(cc2)B(O)O)CC1
• Canonical SMILES: OB(c1ccc(cc1)N1CCOCC1)O
• InChI: InChI=1S/C10H14BNO3/c13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h1-4,13-14H,5-8H2
• InChIKey: WHDIUBHAKZDSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(morpholin-4-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(morpholin-4-yl)phenylboronic acid
• Synonyms: 4-(4-Boronophenyl)morpholine; 4-(Morpholin-4-yl)benzeneboronic acid; 4-morpholinophenylboronic acid

Database IDs

• CAS Number: 186498-02-2
• MDL Number: MFCD03095169
• PubChem SID: 162078197
• PubChem CID: 2795359

CALCULATED PROPERTIES

• Acid pKa: 9.082128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5614862
• LogD (pH = 7.4): 1.5527116
• Log P: 1.5616
• Molar Refractivity: 54.1066 cm^3
• Polarizability: 22.005514 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-127°C

Safety Information

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

Product Information

• Purity: 97%; 98%