{1-[(tert-butoxy)carbonyl]-5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl}boronic acid

• ChemBase ID: 65694
• Molecular Formular: C12H14BClN2O4
• Molecular Mass: 296.51456
• Monoisotopic Mass: 296.07351502
• SMILES: c1(ccc2c(n1)c(cn2C(=O)OC(C)(C)C)B(O)O)Cl
• Canonical SMILES: OB(c1cn(c2c1nc(Cl)cc2)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C12H14BClN2O4/c1-12(2,3)20-11(17)16-6-7(13(18)19)10-8(16)4-5-9(14)15-10/h4-6,18-19H,1-3H3
• InChIKey: FVVZLTHHMQQXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5-chloropyrrolo[3,2-b]pyridin-3-ylboronic acid
• Synonyms: (1-(tert-Butoxycarbonyl)-5-chloro-1H-pyrrolo-[3,2-b]pyridin-3-yl)boronic acid; (1-(tert-Butoxycarbonyl)-5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)boronic acid

Database IDs

• MDL Number: MFCD21609483
• PubChem SID: 162031433
• PubChem CID: 71299168

CALCULATED PROPERTIES

• Acid pKa: 7.964968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7002218
• LogD (pH = 7.4): 2.5975444
• Log P: 2.7017
• Molar Refractivity: 69.7267 cm^3
• Polarizability: 29.77112 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false