5-[5-(dihydroxyboranyl)-1H-indol-1-yl]pentanoic acid

• ChemBase ID: 291571
• Molecular Formular: C13H16BNO4
• Molecular Mass: 261.08144
• Monoisotopic Mass: 261.1172384
• SMILES: O=C(O)CCCCn1ccc2c1ccc(B(O)O)c2
• Canonical SMILES: OC(=O)CCCCn1ccc2c1ccc(c2)B(O)O
• InChI: InChI=1S/C13H16BNO4/c16-13(17)3-1-2-7-15-8-6-10-9-11(14(18)19)4-5-12(10)15/h4-6,8-9,18-19H,1-3,7H2,(H,16,17)
• InChIKey: WAVUJDADJNKCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(dihydroxyboranyl)-1H-indol-1-yl]pentanoic acid
• IUPAC Traditional name: 5-[5-(dihydroxyboranyl)indol-1-yl]pentanoic acid
• Synonyms: 5-(5-Borono-1H-indol-1-yl)pentanoic acid

Database IDs

• CAS Number: 1072946-60-1
• MDL Number: MFCD11053846
• PubChem SID: 180677102
• PubChem CID: 46738959

CALCULATED PROPERTIES

• Acid pKa: 4.6483064
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.45034
• LogD (pH = 7.4): -0.36622953
• Log P: 2.3588
• Molar Refractivity: 66.7267 cm^3
• Polarizability: 28.371899 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%