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

• ChemBase ID: 298183
• Molecular Formular: C20H22BNO5
• Molecular Mass: 367.20338
• Monoisotopic Mass: 367.15910321
• SMILES: B(c1cc2cc(ccc2n1C(=O)OC(C)(C)C)c1ccccc1)(O)O.C=O
• Canonical SMILES: O=C(n1c(cc2c1ccc(c2)c1ccccc1)B(O)O)OC(C)(C)C.O=C
• InChI: InChI=1S/C19H20BNO4.CH2O/c1-19(2,3)25-18(22)21-16-10-9-14(13-7-5-4-6-8-13)11-15(16)12-17(21)20(23)24;1-2/h4-12,23-24H,1-3H3;1H2
• InChIKey: VCPVAHFPBUFNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: formaldehyde; {1-[(tert-butoxy)carbonyl]-5-phenyl-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5-phenylindol-2-ylboronic acid; formaldehyde
• Synonyms: 5-Benzyloxy-1-tert-butoxycarbonylindole-2-boronic acid; 5-Benzyloxy-1-Boc-indole-2-boronic acid; 5-苄氧基-1-Boc-吲哚-2-硼酸

Database IDs

• CAS Number: 850568-62-6
• MDL Number: MFCD06659824
• PubChem SID: 180683714
• PubChem CID: 73995379

CALCULATED PROPERTIES

• Acid pKa: 8.204093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.352047
• LogD (pH = 7.4): 4.2898808
• Log P: 4.3529
• Molar Refractivity: 90.779 cm^3
• Polarizability: 39.693897 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%