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

• ChemBase ID: 298766
• Molecular Formular: C12H19BN2O3
• Molecular Mass: 250.10186
• Monoisotopic Mass: 250.14887288
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(nc1)N)OC
• Canonical SMILES: COc1cc(cnc1N)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H19BN2O3/c1-11(2)12(3,4)18-13(17-11)8-6-9(16-5)10(14)15-7-8/h6-7H,1-5H3,(H2,14,15)
• InChIKey: OXNSEGHJPTXNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• IUPAC Traditional name: 3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• Synonyms: 6-Amino-5-methoxypyridine-3-boronic acid pinacol ester; 6-氨基-5-甲氧基吡啶-3-硼酸频哪酯

Database IDs

• CAS Number: 947249-19-6
• MDL Number: MFCD11977248
• PubChem SID: 180684297
• PubChem CID: 53398059

CALCULATED PROPERTIES

• Acid pKa: 18.803778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.042375
• LogD (pH = 7.4): 2.2478054
• Log P: 2.2512
• Molar Refractivity: 65.0333 cm^3
• Polarizability: 26.768875 Å^3
• Polar Surface Area: 66.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-103°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%