10-(hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid | 122555-71-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 10-(hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid
• 英文别名: 1-(3-Hydroxy-propyl)-1,4,7,10-tetraazacyclododecane-4,7,10-triacetic acid；2-[4,7-bis(carboxymethyl)-10-(3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• CAS: 122555-71-9
• 化学式: C₁₇H₃₂N₄O₇
• 分子量: 404.464
• InChiKey: CZKWCWRAMYUAPY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -8.2
• 重原子数：
  28
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  145
• 氢给体数：
  4
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  10-(hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid 、 三氯化铈 以 not given 为溶剂， 生成
  参考文献：
  名称：

  Equilibrium and kinetic studies of lanthanide complexes of macrocyclic polyamino carboxylates

  摘要：

  The stability constants (log K(LnL)) of lanthanide complexes of macrocyclic polyamino carboxylates, LnL (where Ln is Ce3+, Gd3+, and Lu3+ and L is DO3A = 1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid and HP-DO3A = 10-(hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid), have been determined at 25.0 +/- 0.1-degrees-C and mu = 0.1 ((CH3)4NCl). The stability constants of lanthanide complexes of D03A increase with the decreasing ionic radii or increasing charge density of Ln3+. For L = HP-DO3A, the stability constant of GdL is greater than that of CeL; however the stability constants of GdL and LuL are similar. The protonation constants, K(H) (M-1), of the LnL complexes have been determined at 25.0 +/- 0.1-degrees-C and mu = 1.0 (NaCl), and the values are 18 +/- 3 for Ce(DO3A), 11 5 +/- 8 for Gd(DO3A), 11 +/- 1 for Ce(HP-DO3A), and 240 +/- 25 for Gd(HP-DO3A). The rates of acid-assisted dissociation of the protonated complexes, ML(H), have been measured at 25.0 +/- 0.1-degrees-C and mu = 1.0 (NaCl). Direct, k(d) (s-1), and acid-assisted, k1 (M-1 s-1), dissociation rate constants are k(d) = (1.8 +/- 0.8) X 10(-3) and k1 = (1.12 +/- 0.04) X 10(-1) for Ce(DO3A) and k(d) = (1.4 +/- 0.2) X 10(-4) and k1 = (2.00 +/- 0.04) X 10(-3) for Ce(HP-DO3A). The rates of dissociation of the other complexes are first order in acid at low [H+], but the rates saturate at high [H+]. The calculated equilibrium constants, K1(M-1), for the formation of the diprotonated species, LnL(H-2), and their dissociation rate constants, k2 (s-1), are 3.6 +/- 0.4 and (7.4 +/- 0.4) X 10(-3) for Gd(DO3A), 7.7 +/- 1.8 and (3.6 +/- 0.1) X 10(-3) for Lu(DO3A), and 1.0 +/- 0.1 and (6.4 +/- 0.3) X 10(-4) for Gd(HP-DO3A), respectively. Evidence of a direct dissociation pathway for Gd(DO3A)(H) is also observed with a rate constant, k(d) (s-1), of (4.4 +/- 0.1) X 10(4). A linear correlation of log k(obd) with charge density for dissociation of Ln(DO3A) complexes in 0.1 M HCI was observed.

  DOI：

  10.1021/ic00057a017
• 作为产物：
  描述：

  3-氯-1-丙醇 、 1,4,7,10-四氮杂环十二烷-1,4,7-三乙酸三叔丁酯 在 sodium iodide 、 三乙胺 、 三氟乙酸 作用下， 以 N-甲基乙酰胺 、 二氯甲烷 、 水 为溶剂， 生成 10-(hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid
  参考文献：
  名称：

  Aminopolycarboxylic acids and derivatives thereof

  摘要：

  提供了螯合剂，特别适用于制备用于磁共振成像、闪烁扫描、超声成像、放射治疗和重金属解毒的诊断和治疗剂，所述剂是具有化学式I X--CHR.sub.1 --NZ--(CHR.sub.1).sub.n --A--(CHR.sub.1).sub.m --NZ--CHR.sub.1 --X (I) 的化合物，其中n和m为2、3或4；A、X、R.sub.1和Z如规范中所定义。

  公开号：

  US05531978A1

文献信息

• Aminopolycarboxylic acids and derivatives thereof for magnetic resonance
  申请人：Nycomed Imaging AS

  公开号：US05419893A1

  公开（公告）日：1995-05-30

  There are provided chelating agents particularly useful for the preparation of diagnostic and therapeutic agents for magnetic resonance imaging, scintigraphy, ultrasound imaging, radiotherapy and heavy metal detoxification, said agents being compounds of formula I X--CHR.sub.1 NZ--(CHR.sub.1).sub.n --A--(CHR.sub.1).sub.m --NZ--CHR.sub.1 --X (I) (wherein each of the groups Z is a group --CHR.sub.1 X or the groups Z together are a group --(CHR.sub.1).sub.q --A'--(CHR.sub.1).sub.r --, where A' is an oxygen or sulphur atom or a group --N--Y; A is a group --N--Y or A--(CHR.sub.1).sub.m -- represents a carbon-nitrogen bond or, when the groups Z together are a group --(CHR.sub.1).sub.q --A'--(CHR.sub.1).sub.r --, A may also represent an oxygen or sulphur atom; each Y, which may be the same or different, is a group --(CHR.sub.1).sub.p --N(CHR.sub.1 X).sub.2 or a group --CHR.sub.1 X; each X, which may be the same or different, is a carboxyl group or a derivative thereof or a group R.sub.1 ; each R.sub.1, which may be the same or different, is a hydrogen atom, a hydroxyalkyl group or an optionally hydroxylated alkoxy or alkoxyalkyl group; n,m,p,q and r are each 2,3 or 4; with the provisos that at least two nitrogens carry a --CHR.sub.1 X moiety wherein X is a carboxyl group or a derivative thereof, that each --CHR.sub.1 X moiety is other than a methyl group, and that unless A' is oxygen or sulphur or A is N--(CHR.sub.1).sub.p --N(CHR.sub.1 X).sub.2 at least one R.sub.1 is other than hydrogen) and salts thereof.

  提供了一些螯合剂，特别适用于制备用于磁共振成像、闪烁扫描、超声成像、放射治疗和重金属解毒的诊断和治疗剂，这些剂是I式化合物X-CHR.sub.1NZ-(CHR.sub.1).sub.n-A-(CHR.sub.1).sub.m-NZ-CHR.sub.1-X（I）的化合物，其中Z中的每个基团是基团-CHR.sub.1X或Z基团在一起是基团-(CHR.sub.1).sub.q-A'-(CHR.sub.1).sub.r-，其中A'是氧或硫原子或基团-N-Y；A是基团-N-Y或A-(CHR.sub.1).sub.m-表示碳-氮键或者当Z基团在一起是基团-(CHR.sub.1).sub.q-A'-(CHR.sub.1).sub.r-时，A也可以表示氧或硫原子；每个Y，可以相同也可以不同，是基团-(CHR.sub.1).sub.p-N(CHR.sub.1X).sub.2或基团-CHR.sub.1X；每个X，可以相同也可以不同，是羧基或其衍生物或基团R.sub.1；每个R.sub.1，可以相同也可以不同，是氢原子、羟基烷基或者是可选羟基化的烷氧基或烷氧基烷基；n，m，p，q和r分别为2、3或4；但必须满足至少有两个氮原子携带一个-CHR.sub.1X基团，其中X是羧基或其衍生物，每个-CHR.sub.1X基团不是甲基，除非A'是氧或硫或A是N-(CHR.sub.1).sub.p-N(CHR.sub.1X).sub.2，否则至少有一个R.sub.1不是氢。这些化合物的盐也包括在内。
• Aminocarboxylic acids and derivatives thereof
  申请人：NYCOMED IMAGING AS

  公开号：EP0466200A1

  公开（公告）日：1992-01-15

  There are provided chelating agents particularly useful for the preparation of diagnostic and therapeutic agents for magnetic resonance imaging, scintigraphy, ultrasound imaging, radiotherapy and heavy metal detoxification, said agents being compound of formula (wherein each X may independently represent a carboxyl group or a derivative thereof or a group R₁; each group R₁ may independently represent a hydrogen atom, a hydroxylalkyl group, an optionally mono- or polyhydroxylated alkoxy or alkoxyalkyl group; n, m, q, r are each 2, 3 or 4, with the provisos that at least two nitrogens carry a -CHR₁X moiety, wherein X is a carboxyl group or a derivative thereof, that each -CHR₁X moiety represents other than a methyl group, that at least one -R₁ group represents other than hydrogen and that where all but one -CHR₁X groups are -CH₂COOH, then the remaining -CHR₁X group may not represent a hydroxyethyl, 2-hydroxypropyl or 2,3-dihydroxypropyl group) or a salt or metal chelate thereof.

  所提供的螯合剂特别适用于制备用于磁共振成像、闪烁扫描、超声波成像、放疗和重金属解毒的诊断和治疗剂，所述螯合剂为以下式子的化合物 其中 每个 X 可独立代表一个羧基或其衍生物或一个基团 R₁； 每个基团 R₁ 可独立代表氢原子、羟烷基、任选单羟基或多羟基烷氧基或烷氧基烷基； n、m、q、r 分别为 2、3 或 4、 但至少有两个硝基带有 -CHR₁X 分子，其中 X 为羧基或其衍生物、 每个-CHR₁X 分子代表的不是甲基、 至少有一个-CHR₁基团代表氢以外的基团，并且如果除一个-CHR₁X 基团以外的所有基团均为-CH₂COOH，则剩余的-CHR₁X 基团不得代表羟乙基、2-羟丙基或 2,3-二羟丙基）或其盐或金属螯合物。
• CHELANTS
  申请人：NYCOMED SALUTAR, INC.

  公开号：EP0527131A1

  公开（公告）日：1993-02-17
• JP2833766B2
  申请人：——

  公开号：JP2833766B2

  公开（公告）日：1998-12-09
• X-ray arrangement for graphic display of an object under examination and use of the x-ray arrangement
  申请人：Lawaczeck Ruediger

  公开号：US20070025514A1

  公开（公告）日：2007-02-01

  For high-contrast visualization of small lesions or other target areas in tissue that contains at least one opacifying chemical element in the human body, an x-ray arrangement is described that comprises at least one x-ray radiation source that emits essentially polychromatic x-ray radiation, a first detector or several first detectors, with which values of a first intensity of the x-ray radiation that is transmitted through the object under examination can be determined, a second detector or several second detectors, with which values a second intensity of the x-ray radiation that is emitted from the object under examination can be determined, at least one correlation unit, with which the first intensity values of the transmitted x-ray radiation can be correlated with one another with the second intensity values of the emitted x-ray radiation, pixel for pixel, and at least one output unit for visualizing the object under examination from the pixel signals that can be obtained by correlation of the first intensity values with the second intensity values. The transmission and emission images are preferably recorded simultaneously. The process can also be combined with other radiological images, e.g., from the positron-emission tomography (PET) or single-photon-emission-computer tomography (SPECT).