6-methyl-2-(1,3-thiazol-5-yl)-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 136613
• Molecular Formular: C8H9BN2O4S
• Molecular Mass: 240.04406
• Monoisotopic Mass: 240.03760818
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cncs1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1scnc1
• InChI: InChI=1S/C8H9BN2O4S/c1-11-3-7(12)14-9(15-8(13)4-11)6-2-10-5-16-6/h2,5H,3-4H2,1H3
• InChIKey: JHLBEKAIQFBSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(1,3-thiazol-5-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-(1,3-thiazol-5-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 5-Thiazole boronic acid MIDA ester

Database IDs

• MDL Number: MFCD20921519
• PubChem SID: 162230883
• PubChem CID: 71309949

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44864354
• LogD (pH = 7.4): 0.44988415
• Log P: 0.4499
• Molar Refractivity: 50.1447 cm^3
• Polarizability: 21.775127 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-178 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C8H9BN2O4S

DETAILS

Sigma Aldrich - 749087

Packaging
1, 5 g in glass bottle