1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropan-1-amine

• ChemBase ID: 290869
• Molecular Formular: C15H22BNO2
• Molecular Mass: 259.15168
• Monoisotopic Mass: 259.17435935
• SMILES: NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)C1(N)CC1
• InChI: InChI=1S/C15H22BNO2/c1-13(2)14(3,4)19-16(18-13)12-7-5-11(6-8-12)15(17)9-10-15/h5-8H,9-10,17H2,1-4H3
• InChIKey: JFDKYEZOPPTXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropan-1-amine
• IUPAC Traditional name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropan-1-amine
• Synonyms: 1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropanamine

Database IDs

• CAS Number: 1218789-38-8
• PubChem SID: 180676400
• PubChem CID: 46739663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1792978
• LogD (pH = 7.4): 1.1060429
• Log P: 3.1495
• Molar Refractivity: 71.2873 cm^3
• Polarizability: 30.331387 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%