1,3-dimethyl-5-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene}-1,3-diazinane-2,4,6-trione

• ChemBase ID: 143124
• Molecular Formular: C19H23BN2O5
• Molecular Mass: 370.20732
• Monoisotopic Mass: 370.17000225
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C=C1C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: CN1C(=O)N(C)C(=O)C(=Cc2ccc(cc2)B2OC(C(O2)(C)C)(C)C)C1=O
• InChI: InChI=1S/C19H23BN2O5/c1-18(2)19(3,4)27-20(26-18)13-9-7-12(8-10-13)11-14-15(23)21(5)17(25)22(6)16(14)24/h7-11H,1-6H3
• InChIKey: AWWSBYIWDATYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1,3-dimethyl-5-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene}-1,3-diazinane-2,4,6-trione
• Synonyms: 1,3-Dimethyl-5-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzylidene]-pyrimidine-2,4,6-trione; 5-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione; 1-(5-Benzylidene-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione)-4-boronic acid pinacol ester; 1,3-Dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzylidene]pyrimidine-2,4,6-trione; 4-(1,3-Dimethyl-2,4,6-trioxohexahydropyrimidin-5-ylidenemethyl)benzeneboronic acid pinacol ester; 1,3-二甲基-5-[4-(4,4,5,5-四甲基-[1,3,2]二氧杂硼烷-2-基)-亚苄基]-嘧啶-2,4,6-三酮; 5-[4-(4,4,5,5-四甲基-[1,3,2]二氧杂硼烷-2-基)-亚苄基]-1,3-二甲基嘧啶-2,4,6(1H,3H,5H)-三酮; 1-(5-亚苄基-1,3-二甲基嘧啶-2,4,6(1H,3H,5H)-三酮)-4-硼酸频哪醇酯; 4-(1,3-二甲基-2,4,6-三氧代六氢嘧啶-5-亚基甲基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 1218790-48-7
• MDL Number: MFCD11113040
• PubChem SID: 162237346
• PubChem CID: 46739748

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.285
• LogD (pH = 7.4): 3.285
• Log P: 3.285
• Molar Refractivity: 95.5697 cm^3
• Polarizability: 38.504425 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-200 °C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H23BN2O5

DETAILS

Sigma Aldrich - 718599

Packaging
1, 5 g in glass bottle