7-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]pyrazine

• ChemBase ID: 88246
• Molecular Formular: C13H16BN3O2
• Molecular Mass: 257.09604
• Monoisotopic Mass: 257.13355717
• SMILES: B1(c2cc3nccnc3nc2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc2c(c1)nccn2
• InChI: InChI=1S/C13H16BN3O2/c1-12(2)13(3,4)19-14(18-12)9-7-10-11(17-8-9)16-6-5-15-10/h5-8H,1-4H3
• InChIKey: QLYMAIYXJXENHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]pyrazine
• IUPAC Traditional name: 7-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]pyrazine
• Synonyms: 7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]pyrazine; Pyrido[2,3-b]pyrazin-7-ylboronic acid pinacol ester; Pyrido[2,3-b]pyrazine-7-boronic acid, pinacol ester; 7-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)吡啶并[2,3-b]吡嗪; 吡啶并[2,3-b]吡嗪-7-基硼酸频哪醇酯

Database IDs

• CAS Number: 1210047-44-1
• MDL Number: MFCD11867870
• PubChem SID: 162104610
• PubChem CID: 44119519

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2313998
• LogD (pH = 7.4): 2.2314
• Log P: 2.2314
• Molar Refractivity: 66.5214 cm^3
• Polarizability: 28.164385 Å^3
• Polar Surface Area: 57.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-172 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H16BN3O2

DETAILS

Sigma Aldrich - 715476

Packaging
1 g in glass bottle
250 mg in glass bottle