{2-[bis(propan-2-yl)carbamoyl]-3-methoxyphenyl}boronic acid

• ChemBase ID: 59096
• Molecular Formular: C14H22BNO4
• Molecular Mass: 279.13978
• Monoisotopic Mass: 279.16418859
• SMILES: C(=O)(c1c(B(O)O)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)B(O)O
• InChI: InChI=1S/C14H22BNO4/c1-9(2)16(10(3)4)14(17)13-11(15(18)19)7-6-8-12(13)20-5/h6-10,18-19H,1-5H3
• InChIKey: GQBLFRRWTANPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[bis(propan-2-yl)carbamoyl]-3-methoxyphenyl}boronic acid
• IUPAC Traditional name: 2-(diisopropylcarbamoyl)-3-methoxyphenylboronic acid
• Synonyms: {2-[(Diisopropylamino)carbonyl]-3-methoxyphenyl}boronic acid

Database IDs

• CAS Number: 129112-20-5
• MDL Number: MFCD01318989
• PubChem SID: 162063859
• PubChem CID: 18692660

CALCULATED PROPERTIES

• Acid pKa: 8.248712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0416303
• LogD (pH = 7.4): 1.9851375
• Log P: 2.0424
• Molar Refractivity: 74.2733 cm^3
• Polarizability: 29.942707 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false