2,2-difluoro-4-(3-methoxy-3-oxopropyl)-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: 162682
• Molecular Formular: C15H17BF2N2O2
• Molecular Mass: 306.1154864
• Monoisotopic Mass: 306.13511463
• SMILES: C(Cc1ccc2n1[B-]([N+]1=C(C=C(C1=C2)C)C)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(C)C=C(C1=C2)C
• InChI: InChI=1S/C15H17BF2N2O2/c1-10-8-11(2)19-14(10)9-13-5-4-12(6-7-15(21)22-3)20(13)16(19,17)18/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: YKZNONDRHXQSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-4-(3-methoxy-3-oxopropyl)-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: 2,2-difluoro-4-(3-methoxy-3-oxopropyl)-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)-difluoro[methyl 5-[(3,5-dimethyl-2H-pyrrol-2-ylidene-κN)methyl]-1H-pyrrole-2-propanoato-κN1]-boron; 3-Bodipy-propanoic Acid Methyl Ester

Database IDs

• CAS Number: 1242057-00-6
• PubChem SID: 162256817
• PubChem CID: 46895414

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.054474
• LogD (pH = 7.4): -3.054474
• Log P: -3.054474
• Molar Refractivity: 82.7694 cm^3
• Polarizability: 29.978168 Å^3
• Polar Surface Area: 34.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B674925

3-Bodipy-propanoic Acid (B674920) derivative. An reactive fluorescent labeling reagent.