[2-amino-4-(2-methylpropyl)phenyl]boronic acid

• ChemBase ID: 812574
• Molecular Formular: C10H16BNO2
• Molecular Mass: 193.05054
• Monoisotopic Mass: 193.12740916
• SMILES: B(O)(O)c1c(cc(cc1)CC(C)C)N
• Canonical SMILES: CC(Cc1ccc(c(c1)N)B(O)O)C
• InChI: InChI=1S/C10H16BNO2/c1-7(2)5-8-3-4-9(11(13)14)10(12)6-8/h3-4,6-7,13-14H,5,12H2,1-2H3
• InChIKey: FCQVRTWRJLAVOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-4-(2-methylpropyl)phenyl]boronic acid
• IUPAC Traditional name: 2-amino-4-(2-methylpropyl)phenylboronic acid
• Synonyms: 2-AMINO-4-(2-METHYLPROPYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 153624-54-5

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): 2.4447854
• LogD (pH = 7.4): 2.4346783
• Log P: 2.4469
• Molar Refractivity: 54.0957 cm^3
• Polarizability: 21.963453 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.943149
• H Acceptors: 3

PROPERTIES

Product Information

• Purity: 98%