2,5-dioxopyrrolidin-1-yl 4-{4,6,8,8-tetramethyl-2-oxo-2H,6H,7H,8H,9H-chromeno[7,6-b]pyridin-9-yl}butanoate

• ChemBase ID: 154319
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: Cc1cc(=O)oc2c1cc1c(c2)N(C(CC1C)(C)C)CCCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCN1c2cc3oc(=O)cc(c3cc2C(CC1(C)C)C)C
• InChI: InChI=1S/C24H28N2O6/c1-14-10-23(30)31-19-12-18-16(11-17(14)19)15(2)13-24(3,4)25(18)9-5-6-22(29)32-26-20(27)7-8-21(26)28/h10-12,15H,5-9,13H2,1-4H3
• InChIKey: ABNZEGUYPHJPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 4-{4,6,8,8-tetramethyl-2-oxo-2H,6H,7H,8H,9H-chromeno[7,6-b]pyridin-9-yl}butanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 4-{4,6,8,8-tetramethyl-2-oxo-6H,7H-chromeno[7,6-b]pyridin-9-yl}butanoate
• Synonyms: Atto 390 NHS ester

Database IDs

• MDL Number: MFCD07370114
• PubChem SID: 24889193; 162248458
• PubChem CID: 16218723

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 17.709116
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0172818
• LogD (pH = 7.4): 3.0324714
• Log P: 3.0326686
• Molar Refractivity: 117.8682 cm^3
• Polarizability: 45.02743 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 6

PROPERTIES

Physical Property

• Fluorescence: λex 389 nm; λem 471 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥80% (coupling to amines)
• Suitability: suitable for fluorescence
• Product Line: BioReagent