3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 75179
• Molecular Formular: C16H22BNO5
• Molecular Mass: 319.16058
• Monoisotopic Mass: 319.15910321
• SMILES: N(c1ccc(cc1)B1OC(C)(C)C(O1)(C)C)C(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)CCC(=O)O
• InChI: InChI=1S/C16H22BNO5/c1-15(2)16(3,4)23-17(22-15)11-5-7-12(8-6-11)18-13(19)9-10-14(20)21/h5-8H,9-10H2,1-4H3,(H,18,19)(H,20,21)
• InChIKey: GZCXOZHMQNWRGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl}propanoic acid
• Synonyms: N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]succinamic acid; N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]succinamic acid; 4-(Succinylamino)phenylboronic acid pinacol ester; N-[4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯基]琥珀酰胺酸; 4-(琥珀酰氨基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 480424-98-4
• MDL Number: MFCD03789267
• PubChem SID: 162040097; 24880949
• PubChem CID: 2734654

CALCULATED PROPERTIES

• Acid pKa: 3.7033582
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2199076
• LogD (pH = 7.4): -0.3700094
• Log P: 3.0178
• Molar Refractivity: 81.4694 cm^3
• Polarizability: 33.100697 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-178 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H22BNO5

DETAILS

Sigma Aldrich - 578762

Packaging
1 g in glass bottle