3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

• ChemBase ID: 143122
• Molecular Formular: C11H16BN3O4
• Molecular Mass: 265.07344
• Monoisotopic Mass: 265.12338641
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(nc1)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cnc1N)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H16BN3O4/c1-10(2)11(3,4)19-12(18-10)7-5-8(15(16)17)9(13)14-6-7/h5-6H,1-4H3,(H2,13,14)
• InChIKey: HXMCKJVPNJJZTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• IUPAC Traditional name: 3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• Synonyms: 3-Nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine; 3-Nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine; 6-Amino-5-nitropyridine-3-boronic acid pinacol ester; 2-Amino-3-nitropyridine-5-boronic acid pinacol ester; 3-硝基-5-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)吡啶-2-胺; 6-氨基-5-硝基吡啶-3-硼酸频哪醇酯; 2-氨基-3-硝基吡啶-5-硼酸频哪醇酯

Database IDs

• CAS Number: 1032758-80-7
• MDL Number: MFCD11867866
• PubChem SID: 162237344
• PubChem CID: 46738009

CALCULATED PROPERTIES

• Acid pKa: 14.969296
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1074886
• LogD (pH = 7.4): 3.1074998
• Log P: 3.1075
• Molar Refractivity: 64.8906 cm^3
• Polarizability: 26.171602 Å^3
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-174 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C11H16BN3O4

DETAILS

Sigma Aldrich - 708895

Packaging
1 g in glass bottle
250 mg in glass bottle