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编号: 131220
• 分子式: C44H43N3O8S
• 平均质量: 773.89252
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: (±)-2-(N-Fluoresceinylthioureidophenethyl-N-propyl)amino-5-hydroxyTetralin® acetic acid; PPHT-fluorescein acetate

登记号

• PubChem SID: 162225498
• PubChem CID: 45055404

理论计算性质

• Acid pKa: 3.5724988
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 5.6384125
• LogD (pH = 7.4): 4.6030517
• Log P: 5.6610913
• 摩尔折射率: 222.8979 cm^3
• 极化性: 78.84488 Å^3
• 极化表面积: 131.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: 2-hydroxypropyl-β-cyclodextrin: insoluble; DMSO: soluble1.6 mg/mL; H2O: insoluble
• 外观: orange solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

详细说明

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