5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-ol

• ChemBase ID: 296371
• Molecular Formular: C10H15BN2O3
• Molecular Mass: 222.0487
• Monoisotopic Mass: 222.11757275
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnc(nc1)O
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc(nc1)O
• InChI: InChI=1S/C10H15BN2O3/c1-9(2)10(3,4)16-11(15-9)7-5-12-8(14)13-6-7/h5-6H,1-4H3,(H,12,13,14)
• InChIKey: JRCSRFGCQSLWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-ol
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-ol
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-ol; 2-Hydroxypyrimidine-5-boronic acid pinacol ester; 2-HYDROXYPYRIMIDINE-5-BORONIC ACID PINACOL ESTER; 2-羟基嘧啶-5-硼酸频哪酯

Database IDs

• CAS Number: 1073354-84-3
• MDL Number: MFCD09037497
• PubChem SID: 180681902
• PubChem CID: 44755196

CALCULATED PROPERTIES

• Acid pKa: 12.3594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1631
• LogD (pH = 7.4): 2.1630955
• Log P: 2.1631
• Molar Refractivity: 54.3043 cm^3
• Polarizability: 22.849709 Å^3
• Polar Surface Area: 64.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-204°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 95%; 98%