2-(cyclohexyloxy)-4-(dihydroxyboranyl)benzoic acid

• ChemBase ID: 808926
• Molecular Formular: C13H17BO5
• Molecular Mass: 264.08208
• Monoisotopic Mass: 264.11690404
• SMILES: c1(C(=O)O)c(cc(cc1)B(O)O)OC1CCCCC1
• Canonical SMILES: OB(c1ccc(c(c1)OC1CCCCC1)C(=O)O)O
• InChI: InChI=1S/C13H17BO5/c15-13(16)11-7-6-9(14(17)18)8-12(11)19-10-4-2-1-3-5-10/h6-8,10,17-18H,1-5H2,(H,15,16)
• InChIKey: WNMWAZOKBFAFSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexyloxy)-4-(dihydroxyboranyl)benzoic acid
• IUPAC Traditional name: 2-(cyclohexyloxy)-4-(dihydroxyboranyl)benzoic acid
• Synonyms: 4-BORONO-2-(CYCLOHEXYLOXY)BENZOIC ACID

Database IDs

• CAS Number: 1045780-95-7

CALCULATED PROPERTIES

• Acid pKa: 3.230599
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.23264629
• LogD (pH = 7.4): -1.0895247
• Log P: 2.4881
• Molar Refractivity: 65.3371 cm^3
• Polarizability: 26.89123 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%