{1-[(tert-butoxy)carbonyl]-5-chloro-1H-indol-2-yl}boronic acid

• ChemBase ID: 91458
• Molecular Formular: C13H15BClNO4
• Molecular Mass: 295.5265
• Monoisotopic Mass: 295.07826605
• SMILES: n1(c2ccc(cc2cc1B(O)O)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: Clc1ccc2c(c1)cc(n2C(=O)OC(C)(C)C)B(O)O
• InChI: InChI=1S/C13H15BClNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
• InChIKey: AHBMFEBTZKYPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-5-chloro-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5-chloroindol-2-ylboronic acid
• Synonyms: N-(tert-Butoxycarbonyl)-5-chloro-1H-indole-2-boronic acid; 1-BOC-5-CHLORO-1H-INDOLE-2-BORONIC ACID

Database IDs

• CAS Number: 475102-12-6
• MDL Number: MFCD04039005
• PubChem SID: 162078157
• PubChem CID: 4198745

CALCULATED PROPERTIES

• Acid pKa: 8.204723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1856484
• LogD (pH = 7.4): 3.1235657
• Log P: 3.1865
• Molar Refractivity: 70.4476 cm^3
• Polarizability: 30.573269 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%