[4-(methoxycarbonyl)naphthalen-1-yl]boronic acid

• ChemBase ID: 75467
• Molecular Formular: C12H11BO4
• Molecular Mass: 230.02434
• Monoisotopic Mass: 230.07503923
• SMILES: B(c1ccc(c2ccccc12)C(=O)OC)(O)O
• Canonical SMILES: COC(=O)c1ccc(c2c1cccc2)B(O)O
• InChI: InChI=1S/C12H11BO4/c1-17-12(14)10-6-7-11(13(15)16)9-5-3-2-4-8(9)10/h2-7,15-16H,1H3
• InChIKey: BIPIDWXSOARJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methoxycarbonyl)naphthalen-1-yl]boronic acid
• IUPAC Traditional name: 4-(methoxycarbonyl)naphthalen-1-ylboronic acid
• Synonyms: Methyl 4-borononaphthalene-1-carboxylate; 4-(Methoxycarbonyl)naphthalene-1-boronic acid 97%

Database IDs

• CAS Number: 957034-67-2
• MDL Number: MFCD09475824
• PubChem SID: 162040385
• PubChem CID: 44118776

CALCULATED PROPERTIES

• Acid pKa: 8.372991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7890217
• LogD (pH = 7.4): 2.7459033
• Log P: 2.7896
• Molar Refractivity: 59.079 cm^3
• Polarizability: 25.466259 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C

Safety Information

• Storage Warning: Irritant/Keep Cold