2,4-dimethoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase ID: 141329
• Molecular Formular: C12H19BN2O4
• Molecular Mass: 266.10126
• Monoisotopic Mass: 266.1437875
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnc(nc1OC)OC
• Canonical SMILES: COc1nc(OC)ncc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H19BN2O4/c1-11(2)12(3,4)19-13(18-11)8-7-14-10(17-6)15-9(8)16-5/h7H,1-6H3
• InChIKey: RKHZHTLJEUBARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 2,4-dimethoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 2,4-Dimethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine; 2,6-Dimethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine; 2,4-Dimethoxypyrimidine-5-boronic acid pinacol ester; 2,4-DIMETHOXYPYRIMIDINE-5-BORONIC ACID PINACOL ESTER; 2,6-二甲氧基-5-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)嘧啶; 2,4-二甲氧嘧啶-5-硼酸频哪醇酯

Database IDs

• CAS Number: 936250-17-8
• MDL Number: MFCD06795654
• PubChem SID: 24885783; 162235563
• PubChem CID: 16218388

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6406722
• LogD (pH = 7.4): 2.6406996
• Log P: 2.6407
• Molar Refractivity: 65.5633 cm^3
• Polarizability: 27.298014 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C12H19BN2O4

DETAILS

Sigma Aldrich - 683841

Packaging
1 g in glass bottle
250 mg in glass bottle