4-[3-(ethoxycarbonyl)-6,8,8-trimethyl-2-oxo-2H,6H,7H,8H,9H-chromeno[7,6-b]pyridin-9-yl]butanoic acid

• ChemBase ID: 154626
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: CCOC(=O)c1cc2cc3c(cc2oc1=O)N(C(CC3C)(C)C)CCCC(=O)O
• Canonical SMILES: CCOC(=O)c1cc2cc3C(C)CC(N(c3cc2oc1=O)CCCC(=O)O)(C)C
• InChI: InChI=1S/C22H27NO6/c1-5-28-20(26)16-10-14-9-15-13(2)12-22(3,4)23(8-6-7-19(24)25)17(15)11-18(14)29-21(16)27/h9-11,13H,5-8,12H2,1-4H3,(H,24,25)
• InChIKey: WNDDWSAHNYBXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(ethoxycarbonyl)-6,8,8-trimethyl-2-oxo-2H,6H,7H,8H,9H-chromeno[7,6-b]pyridin-9-yl]butanoic acid
• IUPAC Traditional name: atto 425 free acid
• Synonyms: Atto 425

Database IDs

• CAS Number: 652966-03-5
• PubChem SID: 162248764
• PubChem CID: 25164096

CALCULATED PROPERTIES

• Acid pKa: 4.520284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5202467
• LogD (pH = 7.4): 0.78011256
• Log P: 3.2675107
• Molar Refractivity: 108.6244 cm^3
• Polarizability: 41.291386 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 440 nm; λem 484 nm

Safety Information

• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C22H27NO6