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

• ChemBase ID: 142667
• Molecular Formular: C14H19BN2O2S
• Molecular Mass: 290.18886
• Monoisotopic Mass: 290.12602926
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnn(c1)Cc1cccs1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)Cc1cccs1
• InChI: InChI=1S/C14H19BN2O2S/c1-13(2)14(3,4)19-15(18-13)11-8-16-17(9-11)10-12-6-5-7-20-12/h5-9H,10H2,1-4H3
• InChIKey: ANSBFDYOIUZSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(thiophen-2-ylmethyl)-1H-pyrazole
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(thiophen-2-ylmethyl)pyrazole
• Synonyms: 1-(Thiophen-2-ylmethyl)-1H-pyrazole-4-boronic acid pinacol ester; 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-thienylmethyl)-1H-pyrazole; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-thienylmethyl)-1H-pyrazole; 1-(噻吩-2-基甲基)-1H-吡唑-4-硼酸频哪醇酯; 4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1-(2-噻吩基甲基)-1H-吡唑

Database IDs

• CAS Number: 864754-19-8
• MDL Number: MFCD08706027
• PubChem SID: 162236893
• PubChem CID: 17749925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7734716
• LogD (pH = 7.4): 3.7734997
• Log P: 3.7735
• Molar Refractivity: 86.119 cm^3
• Polarizability: 30.826046 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58 °C

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C14H19BN2O2S

DETAILS

Sigma Aldrich - 704776

Packaging
250 mg in glass bottle