[4-(propan-2-yl)pyrimidin-5-yl]boronic acid

• ChemBase ID: 92733
• Molecular Formular: C7H11BN2O2
• Molecular Mass: 165.98544
• Monoisotopic Mass: 166.091358
• SMILES: n1cnc(c(c1)B(O)O)C(C)C
• Canonical SMILES: CC(c1ncncc1B(O)O)C
• InChI: InChI=1S/C7H11BN2O2/c1-5(2)7-6(8(11)12)3-9-4-10-7/h3-5,11-12H,1-2H3
• InChIKey: SMZXLPHORPDPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 4-isopropylpyrimidin-5-ylboronic acid
• Synonyms: 4-Isopropylpyrimidine-5-boronic acid 95%; 4-Isopropylpyrimidine-5-boronic acid; 4-异丙基嘧啶-5-硼酸

Database IDs

• CAS Number: 913835-27-5
• MDL Number: MFCD08235084
• PubChem SID: 162079431
• PubChem CID: 44119845

CALCULATED PROPERTIES

• Polarizability: 17.20582 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.084687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8666556
• LogD (pH = 7.4): 0.7865785
• Log P: 0.8678
• Molar Refractivity: 41.0607 cm^3

PROPERTIES

Physical Property

• Melting Point: 104-109°C; 104-109°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%