5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine

• ChemBase ID: 289087
• Molecular Formular: C13H18BN3O2
• Molecular Mass: 259.11192
• Monoisotopic Mass: 259.14920723
• SMILES: Nc1n[nH]c2c1cc(B1OC(C)(C)C(C)(C)O1)cc2
• Canonical SMILES: Nc1n[nH]c2c1cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BN3O2/c1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)11(15)17-16-10/h5-7H,1-4H3,(H3,15,16,17)
• InChIKey: IVUMUNXPWHOTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine

Database IDs

• CAS Number: 953411-16-0
• MDL Number: MFCD16995867
• PubChem SID: 180674618
• PubChem CID: 57356919

CALCULATED PROPERTIES

• Acid pKa: 14.733979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2372463
• LogD (pH = 7.4): 3.237793
• Log P: 3.2378
• Molar Refractivity: 70.7421 cm^3
• Polarizability: 29.448881 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%