[4-(isocyanatomethyl)-2-methoxyphenyl]boronic acid; propane

• ChemBase ID: 298258
• Molecular Formular: C12H18BNO4
• Molecular Mass: 251.08662
• Monoisotopic Mass: 251.13288846
• SMILES: B(c1ccc(cc1OC)CN=C=O)(O)O.CCC
• Canonical SMILES: O=C=NCc1ccc(c(c1)OC)B(O)O.CCC
• InChI: InChI=1S/C9H10BNO4.C3H8/c1-15-9-4-7(5-11-6-12)2-3-8(9)10(13)14;1-3-2/h2-4,13-14H,5H2,1H3;3H2,1-2H3
• InChIKey: GOZOKNYRXSWIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(isocyanatomethyl)-2-methoxyphenyl]boronic acid; propane
• IUPAC Traditional name: 4-(isocyanatomethyl)-2-methoxyphenylboronic acid; propane
• Synonyms: 4-Borono-N,N-diethyl-3-methoxybenzamide; 4-Diethylcarbamoyl-2-methoxybenzeneboronic acid; 4-二乙基氨甲酰基-2-甲氧基苯硼酸

Database IDs

• CAS Number: 913835-34-4
• MDL Number: MFCD09027199
• PubChem SID: 180683789
• PubChem CID: 73995430

CALCULATED PROPERTIES

• Acid pKa: 8.411593
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.90267086
• LogD (pH = 7.4): 0.86305475
• Log P: 0.9032
• Molar Refractivity: 48.9595 cm^3
• Polarizability: 20.269976 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 96%