pentylboronic acid

• ChemBase ID: 294391
• Molecular Formular: C5H13BO2
• Molecular Mass: 115.96652
• Monoisotopic Mass: 116.10086006
• SMILES: CCCCCB(O)O
• Canonical SMILES: CCCCCB(O)O
• InChI: InChI=1S/C5H13BO2/c1-2-3-4-5-6(7)8/h7-8H,2-5H2,1H3
• InChIKey: ABWPXVJNCQKYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentylboronic acid
• IUPAC Traditional name: pentylboronic acid
• Synonyms: n-Pentylboronic acid

Database IDs

• CAS Number: 4737-50-2
• PubChem SID: 180679922
• PubChem CID: 352103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5672
• LogD (pH = 7.4): 1.5672
• Log P: 1.5672
• Molar Refractivity: 29.3125 cm^3
• Polarizability: 13.161477 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%