N,N-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

• ChemBase ID: 84755
• Molecular Formular: C12H20BN3O2
• Molecular Mass: 249.1171
• Monoisotopic Mass: 249.1648573
• SMILES: B1(c2cnc(nc2)N(C)C)OC(C)(C(O1)(C)C)C
• Canonical SMILES: CN(c1ncc(cn1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C12H20BN3O2/c1-11(2)12(3,4)18-13(17-11)9-7-14-10(15-8-9)16(5)6/h7-8H,1-6H3
• InChIKey: RMPRVJCNMPFBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• Synonyms: 2-(Dimethylamino)pyrimidine-5-boronic acid pinacol ester; 2-(Dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine; 2-(Dimethylamino)pyrimidine-5-boronic acid, pinacol ester; 2-DIMETHYLAMINO-PYRIMIDINE-5-BORONIC ACID PINACOL ESTER; 2-(二甲氨基)-5-(4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷-2-基)嘧啶; 2-(二甲氨基)嘧啶-5-硼酸频哪醇酯

Database IDs

• CAS Number: 1032759-30-0
• MDL Number: MFCD07368238
• PubChem SID: 162071871
• PubChem CID: 16414215

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.711748
• LogD (pH = 7.4): 2.711898
• Log P: 2.7119
• Molar Refractivity: 66.752 cm^3
• Polarizability: 27.038322 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-112 °C; 107-112°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under inert gas
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H20BN3O2

DETAILS

Sigma Aldrich - 701947

Packaging
1, 5 g in glass bottle