2-(methylsulfanyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase ID: 144219
• Molecular Formular: C11H17BN2O2S
• Molecular Mass: 252.14088
• Monoisotopic Mass: 252.11037919
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H17BN2O2S/c1-10(2)11(3,4)16-12(15-10)8-6-13-9(17-5)14-7-8/h6-7H,1-5H3
• InChIKey: AFKIHRZPPIRQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 2-(methylsulfanyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 2-(Methylthio)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine; 2-(Methylthio)pyrimidinyl-5-boronic acid pinacol ester; 2-(METHYLTHIO)PYRIMIDINE-5-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 940284-18-4
• MDL Number: MFCD07781247
• PubChem SID: 162238435
• PubChem CID: 16414219

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.102794
• LogD (pH = 7.4): 3.1028
• Log P: 3.1028
• Molar Refractivity: 65.0823 cm^3
• Polarizability: 27.134632 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-78 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C11H17BN2O2S

DETAILS

Sigma Aldrich - 732370

Packaging
1 g in glass bottle