ethyl 9-(3-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}propyl)-6,8,8-trimethyl-2-oxo-2H,6H,7H,8H,9H-chromeno[7,6-b]pyridine-3-carboxylate

• ChemBase ID: 153726
• Molecular Formular: C28H33N3O7
• Molecular Mass: 523.57752
• Monoisotopic Mass: 523.23185041
• SMILES: CCOC(=O)c1cc2cc3c(cc2oc1=O)N(C(CC3C)(C)C)CCCC(=O)NCCN1C(=O)C=CC1=O
• Canonical SMILES: CCOC(=O)c1cc2cc3C(C)CC(N(c3cc2oc1=O)CCCC(=O)NCCN1C(=O)C=CC1=O)(C)C
• InChI: InChI=1S/C28H33N3O7/c1-5-37-26(35)20-14-18-13-19-17(2)16-28(3,4)31(21(19)15-22(18)38-27(20)36)11-6-7-23(32)29-10-12-30-24(33)8-9-25(30)34/h8-9,13-15,17H,5-7,10-12,16H2,1-4H3,(H,29,32)
• InChIKey: CUWXBTJMNRLPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 9-(3-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}propyl)-6,8,8-trimethyl-2-oxo-2H,6H,7H,8H,9H-chromeno[7,6-b]pyridine-3-carboxylate
• IUPAC Traditional name: atto 425 maleimide
• Synonyms: Atto 425 maleimide

Database IDs

• MDL Number: MFCD04040670
• PubChem SID: 162247865; 24872838
• PubChem CID: 16213620

CALCULATED PROPERTIES

• Acid pKa: 15.483327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5088391
• LogD (pH = 7.4): 2.519807
• Log P: 2.5199487
• Molar Refractivity: 141.6224 cm^3
• Polarizability: 53.37635 Å^3
• Polar Surface Area: 122.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 437 nm; λem 483 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: ≥70% (coupling to thiols)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C28H33N3O7

DETAILS

Sigma Aldrich - 49349

Application
Atto fluorescent labels are designed for high sensitivity applications, including single molecule detection. Atto labels have rigid structures that do not show any cis-trans-isomerization. Thus these labels display exceptional intensity with minimal spectral shift on conjugation.