4-(7-carboxyheptyl)-2,2-difluoro-10,12-dimethyl-1λ5,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide

• ChemBase ID: 162673
• Molecular Formular: C19H25BF2N2O2
• Molecular Mass: 362.2218064
• Monoisotopic Mass: 362.19771489
• SMILES: c12ccc(n1[B-]([N+]1=C(C=C(C1=C2)C)C)(F)F)CCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCc1ccc2n1[B-](F)(F)[N+]1=C(C)C=C(C1=C2)C
• InChI: InChI=1S/C19H25BF2N2O2/c1-14-12-15(2)23-18(14)13-17-11-10-16(24(17)20(23,21)22)8-6-4-3-5-7-9-19(25)26/h10-13H,3-9H2,1-2H3,(H,25,26)
• InChIKey: UGAAMNGEKHACCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-carboxyheptyl)-2,2-difluoro-10,12-dimethyl-1λ^5,3-diaza-2-boratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• IUPAC Traditional name: 4-(7-carboxyheptyl)-2,2-difluoro-10,12-dimethyl-1λ^5,3-diaza-2-boratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• Synonyms: 4,4-Difluoro-5,7-dimethyl-3-(2-carboxyoctyl)-4-bora-3a,4a-diaza-S-indacene; 4,4-Difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-S-indacene-3-octanoic Acid; 3-Bodipy-octanoic Acid

Database IDs

• CAS Number: 1123637-28-4
• PubChem SID: 162256808
• PubChem CID: 71314181

CALCULATED PROPERTIES

• Acid pKa: 4.7040644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5337348
• LogD (pH = 7.4): -0.48633987
• Log P: -1.1046742
• Molar Refractivity: 101.0053 cm^3
• Polarizability: 36.984932 Å^3
• Polar Surface Area: 45.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B674910

3-Bodipy-octanoic Acid is a reactive fluorescent labeling reagent. 3-Bodipy-octanoic Acid is also a synthetic precursor to a wide variety of fluorescent phospholipids.