3-pyridin-2-ylpropionic acid sulphuric acid salt | 1172505-18-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机硫酸及其衍生物
• 英文名称: 3-pyridin-2-ylpropionic acid sulphuric acid salt
• 英文别名: 3-(Pyridin-2-YL)propanoic acid; sulfuric acid；3-pyridin-2-ylpropanoic acid;sulfuric acid
• CAS: 1172505-18-8
• 化学式: C₈H₉NO₂*H₂O₄S
• mdl: MFCD06858512
• 分子量: 249.244
• InChiKey: ZNEJNHOJQKSIDA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.19
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  133
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3-pyridin-2-ylpropionic acid sulphuric acid salt 、 间苯二酚 在 三氟化硼乙醚 作用下， 反应 5.0h， 以24%的产率得到1-(2,4-dihydroxyphenyl)-3-(pyridin-2-yl)propan-1-one
  参考文献：
  名称：

  [EN] PYRIDINE DERIVATIVES WITH UMAMI FLAVOUR
  [FR] DÉRIVÉS DE LA PYRIDINE AYANT UN GOÛT UMAMI

  摘要：

  公式I中的化合物（包括其盐），其中R1为H，甲基或乙基；R2为H，OH，氟，C1-C4线性或支链烷基，C1-C6烷氧基，其中烷基是线性或支链，或C3-C5环烷基；R3为H，甲氧基，甲基或乙基；或R2和R3共同形成桥连基-O-CH2-O-，连接到它们连接的苯基碳原子之间；R4为OH或甲氧基；R5和R6独立地为H或甲基；R1，R2，R3，R4，R5和R6满足以下条件：（i）当R2和R3共同形成桥连基-O-CH2-O-，连接到它们连接的苯基碳原子之间时，R1，R5，R6为H，R4为OH；（ii）当R4为OH且R1-R3为H时，R5，R6中至少有一个为甲基。

  公开号：

  WO2011004016A1

文献信息

• Pyridine Derivatives With Umami Flavour
  申请人：Wang Yili

  公开号：US20120121783A1

  公开（公告）日：2012-05-17

  A compound (including salts thereof) according to Formula I in which R 1 is H, methyl or ethyl; R 2 is H, OH, fluorine, C 1 -C 4 linear or branched alkyl, C 1 -C 6 alkoxy wherein the alkyl group is linear or branched, or a C 3 -C 5 cycloalkyl moiety; R 3 is H, methoxy, methyl or ethyl; or R 2 and R 3 together form a bridging moiety —O—CH 2 —O— between the phenyl carbon atoms to which they are connected; R 4 is OH or methoxy; and R 5 and R 6 are independently H or methyl; R 1 , R 2 , R 3 , R 4 , R 5 and R 6 are such that, (i) when R 2 and R 3 together form a bridging moiety —O—CH 2 —O— between the phenyl carbon atoms to which they are connected, R 1 , R 5 , R 6 are H, and R 4 is OH; and (ii) when R 4 is OH and R 1 —R 3 are H, at least one of R 5 , R 6 is methyl.

  公式I中的化合物（包括其盐），其中R1为H，甲基或乙基；R2为H，OH，氟，C1-C4线性或支链烷基，C1-C6烷氧基，其中烷基是线性或支链的，或C3-C5环烷基；R3为H，甲氧基，甲基或乙基；或R2和R3一起形成桥接基-O-CH2-O-，位于它们连接的苯基碳原子之间；R4为OH或甲氧基；且R5和R6独立地为H或甲基；R1，R2，R3，R4，R5和R6的取值使得，（i）当R2和R3一起形成桥接基-O-CH2-O-，位于它们连接的苯基碳原子之间时，R1，R5，R6为H，R4为OH；（ii）当R4为OH且R1-R3为H时，至少有一个R5，R6为甲基。
• Pyridine derivatives with umami flavour
  申请人：Wang Yili

  公开号：US09173424B2

  公开（公告）日：2015-11-03

  A compound (including salts thereof) according to Formula I in which R1 is H, methyl or ethyl; R2 is H, OH, fluorine, C1-C4 linear or branched alkyl, C1-C6 alkoxy wherein the alkyl group is linear or branched, or a C3-C5 cycloalkyl moiety; R3 is H, methoxy, methyl or ethyl; or R2 and R3 together form a bridging moiety —O—CH2—O— between the phenyl carbon atoms to which they are connected; R4 is OH or methoxy; and R5 and R6 are independently H or methyl; R1, R2, R3, R4, R5 and R6 are such that, (i) when R2 and R3 together form a bridging moiety —O—CH2—O— between the phenyl carbon atoms to which they are connected, R1, R5, R6 are H, and R4 is OH; and (ii) when R4 is OH and R1-R3 are H, at least one of R5, R6 is methyl.

  根据公式I，其中R1为H、甲基或乙基；R2为H、羟基、氟、C1-C4线性或支链烷基、C1-C6烷氧基（其中烷基为线性或支链）或C3-C5环烷基；R3为H、甲氧基、甲基或乙基；或R2和R3共同形成桥连基-O-CH2-O-，位于它们连接的苯基碳原子之间；R4为羟基或甲氧基；R5和R6独立地为H或甲基；R1、R2、R3、R4、R5和R6满足以下条件：（i）当R2和R3共同形成桥连基-O-CH2-O-，位于它们连接的苯基碳原子之间时，R1、R5、R6为H，R4为羟基；（ii）当R4为羟基且R1-R3为H时，至少有一个R5、R6为甲基。
• PYRIDINE DERIVATIVES WITH UMAMI FLAVOUR
  申请人：Givaudan SA

  公开号：EP2451781B1

  公开（公告）日：2013-09-18
• US9173424B2
  申请人：——

  公开号：US9173424B2

  公开（公告）日：2015-11-03
• [EN] PYRIDINE DERIVATIVES WITH UMAMI FLAVOUR<br/>[FR] DÉRIVÉS DE LA PYRIDINE AYANT UN GOÛT UMAMI
  申请人：GIVAUDAN SA

  公开号：WO2011004016A1

  公开（公告）日：2011-01-13

  A compound (including salts thereof) according to Formula I in which R1 is H, methyl or ethyl; R2 is H, OH, fluorine, C1-C4 linear or branched alkyl, C1-C6 alkoxy wherein the alkyl group is linear or branched, or a C3-C5 cycloalkyl moiety; R3 is H, methoxy, methyl or ethyl; or R2 and R3 together form a bridging moiety -O-CH2-O- between the phenyl carbon atoms to which they are connected; R4 is OH or methoxy; and R5 and R6 are independently H or methyl; R1, R2, R3, R4, R5 and R6 are such that, (i) when R2 and R3 together form a bridging moiety -O-CH2-O- between the phenyl carbon atoms to which they are connected, R1, R5, R6 are H, and R4 is OH; and (ii) when R4 is OH and R1-R3 are H, at least one of R5, R6 is methyl.

  公式I中的化合物（包括其盐），其中R1为H，甲基或乙基；R2为H，OH，氟，C1-C4线性或支链烷基，C1-C6烷氧基，其中烷基是线性或支链，或C3-C5环烷基；R3为H，甲氧基，甲基或乙基；或R2和R3共同形成桥连基-O-CH2-O-，连接到它们连接的苯基碳原子之间；R4为OH或甲氧基；R5和R6独立地为H或甲基；R1，R2，R3，R4，R5和R6满足以下条件：（i）当R2和R3共同形成桥连基-O-CH2-O-，连接到它们连接的苯基碳原子之间时，R1，R5，R6为H，R4为OH；（ii）当R4为OH且R1-R3为H时，R5，R6中至少有一个为甲基。