4-(2-carboxyethyl)-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: 162674
• Molecular Formular: C14H15BF2N2O2
• Molecular Mass: 292.0889064
• Monoisotopic Mass: 292.11946457
• SMILES: C(Cc1ccc2n1[B-]([N+]1=C(C=C(C1=C2)C)C)(F)F)C(=O)O
• Canonical SMILES: OC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(C)C=C(C1=C2)C
• InChI: InChI=1S/C14H15BF2N2O2/c1-9-7-10(2)18-13(9)8-12-4-3-11(5-6-14(20)21)19(12)15(18,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)
• InChIKey: BJDJEJIINKBPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-carboxyethyl)-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-(2-carboxyethyl)-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-carboxyethyl)-4-bora-3a,4a-diaza-S-indacene; 3-Bodipy-propanoic Acid

Database IDs

• CAS Number: 165599-63-3
• PubChem SID: 162256809
• PubChem CID: 9817511

CALCULATED PROPERTIES

• Acid pKa: 4.476557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.496707
• LogD (pH = 7.4): -2.4675696
• Log P: -3.0861742
• Molar Refractivity: 78.0003 cm^3
• Polarizability: 27.909763 Å^3
• Polar Surface Area: 45.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol (sparingly)
• Apperance: Red Solid
• Melting Point: >180°C(dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - B674920

An reactive fluorescent labeling reagent.