(2-{[(tert-butoxy)carbonyl]amino}pyridin-3-yl)boronic acid

• ChemBase ID: 275293
• Molecular Formular: C10H15BN2O4
• Molecular Mass: 238.0481
• Monoisotopic Mass: 238.11248737
• SMILES: c1(NC(=O)OC(C)(C)C)c(B(O)O)cccn1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ncccc1B(O)O
• InChI: InChI=1S/C10H15BN2O4/c1-10(2,3)17-9(14)13-8-7(11(15)16)5-4-6-12-8/h4-6,15-16H,1-3H3,(H,12,13,14)
• InChIKey: QOAIOWWKQBFCQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(tert-butoxy)carbonyl]amino}pyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]pyridin-3-ylboronic acid
• Synonyms: (2-[(tert-Butoxycarbonyl)amino]pyridin-3-yl)boronic acid; tert-butyl N-[3-(dihydroxyboranyl)pyridin-2-yl]carbamate; 2-(tert-butoxycarbonylamino)pyridin-3-ylboronic acid

Database IDs

• CAS Number: 863753-35-9
• MDL Number: MFCD10696635
• PubChem SID: 164331203
• PubChem CID: 22135186

CALCULATED PROPERTIES

• Acid pKa: 8.113017
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.809476
• LogD (pH = 7.4): 1.7345746
• Log P: 1.8111
• Molar Refractivity: 59.0523 cm^3
• Polarizability: 23.78588 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.479

Product Information

• Purity: 95%; 95+%; 98%