5-{[(4-{2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)(propyl)amino]ethyl}phenyl)carbamothioyl]amino}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid; acetic acid

• ChemBase ID: 131220
• Molecular Formular: C44H43N3O8S
• Molecular Mass: 773.89252
• Monoisotopic Mass: 773.27708635
• SMILES: CCCN(CCc1ccc(cc1)NC(=S)Nc1ccc(c(c1)C(=O)O)c1c2ccc(cc2oc2cc(=O)ccc12)O)C1CCc2c(cccc2O)C1.CC(=O)O
• Canonical SMILES: CC(=O)O.CCCN(C1CCc2c(C1)cccc2O)CCc1ccc(cc1)NC(=S)Nc1ccc(c(c1)C(=O)O)c1c2ccc(=O)cc2oc2c1ccc(c2)O
• InChI: InChI=1S/C42H39N3O6S.C2H4O2/c1-2-19-45(29-11-15-32-26(21-29)4-3-5-37(32)48)20-18-25-6-8-27(9-7-25)43-42(52)44-28-10-14-33(36(22-28)41(49)50)40-34-16-12-30(46)23-38(34)51-39-24-31(47)13-17-35(39)40;1-2(3)4/h3-10,12-14,16-17,22-24,29,46,48H,2,11,15,18-21H2,1H3,(H,49,50)(H2,43,44,52);1H3,(H,3,4)
• InChIKey: KRYNVGVNRFYTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-{2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)(propyl)amino]ethyl}phenyl)carbamothioyl]amino}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid; acetic acid
• IUPAC Traditional name: 5-{[(4-{2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)(propyl)amino]ethyl}phenyl)carbamothioyl]amino}-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid; acetic acid
• Synonyms: (±)-2-(N-Fluoresceinylthioureidophenethyl-N-propyl)amino-5-hydroxyTetralin® acetic acid; PPHT-fluorescein acetate

Database IDs

• PubChem SID: 162225498
• PubChem CID: 45055404

CALCULATED PROPERTIES

• Acid pKa: 3.5724988
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 5.6384125
• LogD (pH = 7.4): 4.6030517
• Log P: 5.6610913
• Molar Refractivity: 222.8979 cm^3
• Polarizability: 78.84488 Å^3
• Polar Surface Area: 131.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 2-hydroxypropyl-β-cyclodextrin: insoluble; DMSO: soluble1.6 mg/mL; H2O: insoluble
• Apperance: orange solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - P138

Application
Fluorescein derivative of the D2 dopamine receptor agonist; useful in fluorescent labeling of D2 receptors.
Caution
Photosensitive
法律信息
Tetralin is a registered trademark of Sigma-Aldrich Co. LLC