[6-(2,2-dimethylpropanamido)pyridin-3-yl]boronic acid

• ChemBase ID: 308526
• Molecular Formular: C10H15BN2O3
• Molecular Mass: 222.0487
• Monoisotopic Mass: 222.11757275
• SMILES: C(=O)(Nc1ncc(B(O)O)cc1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cn1)B(O)O
• InChI: InChI=1S/C10H15BN2O3/c1-10(2,3)9(14)13-8-5-4-7(6-12-8)11(15)16/h4-6,15-16H,1-3H3,(H,12,13,14)
• InChIKey: UMNSJQDICLTXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(2,2-dimethylpropanamido)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(2,2-dimethylpropanamido)pyridin-3-ylboronic acid
• Synonyms: {6-[(2,2-dimethylpropanoyl)amino]-3-pyridinyl}boronic acid

Database IDs

• CAS Number: 1287752-89-9
• MDL Number: MFCD12198444

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2062297
• LogD (pH = 7.4): 2.168982
• Log P: 2.2077
• Molar Refractivity: 57.3255 cm^3
• Polarizability: 23.060692 Å^3
• Polar Surface Area: 82.45 Å^2