4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline; carboximidoyloxidane

• ChemBase ID: 298324
• Molecular Formular: C13H19BN2O3
• Molecular Mass: 262.11256
• Monoisotopic Mass: 262.14887288
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)N.C(=N)=O
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)N.N=C=O
• InChI: InChI=1S/C12H18BNO2.CHNO/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;2-1-3/h5-8H,14H2,1-4H3;2H
• InChIKey: HMKJBIKEHOMWOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline; carboximidoyloxidane
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline; isocyanic acid
• Synonyms: 1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-Ureidobenzeneboronic acid pinacol ester; 4-酰脲苯硼酸频哪酯

Database IDs

• CAS Number: 877134-77-5
• MDL Number: MFCD06795683
• PubChem SID: 180683855
• PubChem CID: 73995490

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.1171782
• Log P: 3.1172
• Molar Refractivity: 60.4135 cm^3
• Polarizability: 25.14319 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1154773

PROPERTIES

Physical Property

• Melting Point: 124-128°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%