4-[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}carbamoyl)ethyl]-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: 162684
• Molecular Formular: C24H29BF2N4O5
• Molecular Mass: 502.3186664
• Monoisotopic Mass: 502.21990689
• SMILES: C(=O)(CCCCCNC(=O)CCc1ccc2n1[B-]([N+]1=C(C=C(C1=C2)C)C)(F)F)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(C)C=C(C1=C2)C)NCCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C24H29BF2N4O5/c1-16-14-17(2)29-20(16)15-19-8-7-18(30(19)25(29,26)27)9-10-21(32)28-13-5-3-4-6-24(35)36-31-22(33)11-12-23(31)34/h7-8,14-15H,3-6,9-13H2,1-2H3,(H,28,32)
• InChIKey: AWACOFBGFAKYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}carbamoyl)ethyl]-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-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}carbamoyl)ethyl]-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: (T-4)-[5-[(3,5-Dimethyl-2H-pyrrol-2-ylidene-κN)methyl]-N-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-1H-pyrrole-2-propanamidato-κN1]difluoro-boron; BODIPY FL-X,SE; 3-Bodipy-propanoylaminocaproic Acid, N-Hydroxysuccinimide Ester

Database IDs

• CAS Number: 217190-09-5
• PubChem SID: 162256819
• PubChem CID: 13007361

CALCULATED PROPERTIES

• Acid pKa: 14.302845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5746746
• LogD (pH = 7.4): -3.5746694
• Log P: -3.5746741
• Molar Refractivity: 130.014 cm^3
• Polarizability: 48.42293 Å^3
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Red Solid
• Melting Point: >130°C (dec.)

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B674935

An amine reactive fluorescent labeling reagent.