5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-1H-pyrazole

• ChemBase ID: 88162
• Molecular Formular: C9H15BN2O2
• Molecular Mass: 194.0386
• Monoisotopic Mass: 194.12265813
• SMILES: n1ccc(n1C)B1OCC(CO1)(C)C
• Canonical SMILES: Cn1nccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C9H15BN2O2/c1-9(2)6-13-10(14-7-9)8-4-5-11-12(8)3/h4-5H,6-7H2,1-3H3
• InChIKey: GJNNJJRONITJEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole
• Synonyms: 1-Methyl-1H-pyrazole-5-boronic acid, neopentyl glycol ester; 5-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-1H-pyrazole; 1-Methyl-1H-pyrazole-5-boronic acid neopentyl glycol ester; 1-甲基-1H-吡唑-5-硼酸新戊二醇酯

Database IDs

• CAS Number: 1044851-76-4
• MDL Number: MFCD07777079
• PubChem SID: 162075191
• PubChem CID: 44119444

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2943873
• LogD (pH = 7.4): 2.2943997
• Log P: 2.2944
• Molar Refractivity: 59.3805 cm^3
• Polarizability: 20.740793 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-75°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%