1-(2-methoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 69067
• Molecular Formular: C12H21BN2O3
• Molecular Mass: 252.11774
• Monoisotopic Mass: 252.16452294
• SMILES: n1(ncc(c1)B1OC(C(O1)(C)C)(C)C)CCOC
• Canonical SMILES: COCCn1ncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H21BN2O3/c1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5/h8-9H,6-7H2,1-5H3
• InChIKey: NZMICYAXDXTDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-(2-methoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-(2-Methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-(2-Methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; Methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethyl ether; 1-(2-Methoxyethyl)-1H-pyrazole-4-boronic acid, pinacol ester

Database IDs

• CAS Number: 847818-71-7
• MDL Number: MFCD12405649
• PubChem SID: 162034796
• PubChem CID: 11230491

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0094695
• LogD (pH = 7.4): 2.0094995
• Log P: 2.0095
• Molar Refractivity: 75.66 cm^3
• Polarizability: 26.962439 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%