86347-12-8 (美托咪定杂质,a-(2,3-Dimethylphenyl)-a-methyl-1H-imidazole-5-methanol)

CAS号:
86347-12-8
中文名称:
美托咪定杂质
英文名称:
a-(2,3-Dimethylphenyl)-a-methyl-1H-imidazole-5-methanol
分子式:
C13H16N2O
分子量:
216.278943061829

美托咪定杂质(86347-12-8)名称与标识符

名称

中文别名:
1-(2,3-二甲基苯基)-1-(1H-咪唑基-4-基)乙醇;美托咪定杂质;
英文别名:
1-(2,3-Dimethylphenyl)-1-(1H-imidazol-4-yl)ethanol;α-(2,3-Dimethylphenyl)-α-methyl-1H-imidazole-5-methanol;1H-Imidazole-4-methanol, α-(2,3-dimethylphenyl)-α-methyl- (9CI);α-(2,3-Dimethylphenyl)-α-methyl-1H-imidazole-5-methanol (ACI);1-(2,3-Dimethylphenyl)-1-(1H-imidazol-4-yl)ethan-1-ol;1-(2,3-Dimethylphenyl)-1-(1H-imidazol-5-yl)ethan-1-ol;1-(2,3-Dimethylphenyl)-1-(1H-imidazol-5-yl)ethanol;1H-Imidazole-5-methanol, alpha-(2,3-dimethylphenyl)-alpha-methyl-;K8NX737JYA;Hydroxymedetomidine [USP];86347-12-8;MFCD29090692;BCP33778;UNII-K8NX737JYA;1H-IMIDAZOLE-5-METHANOL, .ALPHA.-(2,3-DIMETHYLPHENYL)-.ALPHA.-METHYL-;Medetomidine Impurity (Hydroxymedetomidine);BS-29810;Hydroxymedetomidine;a-(2,3-Dimethylphenyl)-a-methyl-1H-imidazole-4-methanol; Hydroxymedetomidine;a-(2,3-Dimethylphenyl)-a-methyl-1H-imidazole-5-methanol;SCHEMBL20152370;.ALPHA.-(2,3-DIMETHYLPHENYL)-.ALPHA.-METHYL-1H-IMIDAZOLE-5-METHANOL;HYDROXYMEDETOMIDINE [USP IMPURITY];Medetomidine Impurity 20 (Hydroxymedetomidine);SCHEMBL21311607;alpha-(2,3-Dimethylphenyl)-alpha-methyl-1H-imidazole-5-methanol;

标识符

MDL:
MFCD29090692
InChIKey:
LBUFLYABQRDXQB-UHFFFAOYSA-N
Inchi:
1S/C13H16N2O/c1-9-5-4-6-11(10(9)2)13(3,16)12-7-14-8-15-12/h4-8,16H,1-3H3,(H,14,15)
SMILES:
OC(C)(C1C(C)=C(C)C=CC=1)C1NC=NC=1

美托咪定杂质(86347-12-8)物化性质

实验特性

  • 沸点 : 393.2±11.0 °C at 760 mmHg
  • 熔点 : >175°C (dec.)
  • 蒸气压 : 0.0±0.9 mmHg at 25°C
  • 闪点 : 202.3±5.7 °C
  • 溶解度 : DMSO (Slightly), Methanol (Slightly)
  • 密度 : 1.1±0.1 g/cm3

计算特性

  • 精确分子量 : 216.126263138g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 2
  • 同位素质量 : 216.126263138g/mol
  • 重原子数量 : 16
  • 复杂度 : 246
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 1
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.8
  • 拓扑分子极性表面积 : 48.9Ų

美托咪定杂质(86347-12-8)参考资料

Reaxys RN:
PubChem CID: