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

• ChemBase ID: 291974
• Molecular Formular: C13H23BN2O3
• Molecular Mass: 266.14432
• Monoisotopic Mass: 266.18017301
• SMILES: COCCCn1cc(cn1)B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: COCCCn1ncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H23BN2O3/c1-12(2)13(3,4)19-14(18-12)11-9-15-16(10-11)7-6-8-17-5/h9-10H,6-8H2,1-5H3
• InChIKey: DTOZABIUQZZUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-(3-methoxypropyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-(3-Methoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 1000801-76-2
• MDL Number: MFCD16659789
• PubChem SID: 180677505
• PubChem CID: 67187423

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.061568
• LogD (pH = 7.4): 2.0615995
• Log P: 2.0616
• Molar Refractivity: 80.5254 cm^3
• Polarizability: 28.800209 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%