trans-Urocanate

Base Information

• Chemical Name: trans-Urocanate
• CAS No.: 104-98-3
• Molecular Formula: C6H6N2O2
• Molecular Weight: 138.126
• Hs Code.: 29332990
• European Community (EC) Number: 203-258-4
• Nikkaji Number: J2.069.798I
• Wikipedia: Urocanic_acid
• Wikidata: Q27102598,Q27109942
• Mol file: 104-98-3.mol

Synonyms:trans-urocanate;3-imidazol-4-ylacrylsyre;104-98-3;CCRIS 3414;3- imidazol- 4- ylacrylic acid;(E)-3-(imidazol-4-yl)propenoate;EINECS 203-258-4;BRN 0081405;(E)-3-(1H-imidazol-5-yl)prop-2-enoate;CHEBI:17771;CHEBI:27247;1H-Imidazole-4-acrylic acidanion;3-(1H-imidazol-4-yl)prop-2-enoate;(E)-3-(1H-imidazol-5-yl)-2-propenoate;(2E)-3-(1H-imidazol-4-yl)prop-2-enoate;A801123;Q27102598;Q27109942

Chemical Property of trans-Urocanate

Chemical Property:

• Appearance/Colour: white to beige fine powder
• Vapor Pressure: 3.87E-09mmHg at 25°C
• Melting Point: 226-228 °C(lit.)
• Refractive Index: 1.5100 (estimate)
• Boiling Point: 456.9 °C at 760 mmHg
• PKA: 2.94±0.10(Predicted)
• Flash Point: 230.1 °C
• PSA: 65.98000
• Density: 1.43 g/cm³
• LogP: 0.50750
• Storage Temp.: 2-8°C
• Solubility.: 1.5g/l
• Water Solubility.: SLIGHTLY SOLUBLE
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 137.035102407
• Heavy Atom Count: 10
• Complexity: 150

Purity/Quality:

99% ^*data from raw suppliers

UrocanicAcid ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(NC=N1)C=CC(=O)[O-]
• Isomeric SMILES: C1=C(NC=N1)/C=C/C(=O)[O-]
• Uses: Urocanic Acid is a biomarker in the fecal metabolic profiling of breast cancer patients.

Technology Process of trans-Urocanate

There total 5 articles about trans-Urocanate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

L-histidine (71-00-1) → L-glutamic acid (56-86-0,21675-62-7,23009-64-5,25104-13-6,84960-48-5,25513-46-6) + 4-imidazoleacrylic acid (104-98-3)

Guidance literature:

With potassium nitrate; mercury; Mechanism; electrolysis;

Reference yield:

L-histidine (71-00-1,26062-48-6,90081-11-1) → urocanic acid (104-98-3)

Guidance literature:

With histidase EC 4.3.1.3; Tris buffer; In water; at 37 ℃; for 24h; pH=9.0;

DOI:10.1021/ac048903o

Reference yield:

→ urocanic acid (104-98-3)

Guidance literature:

upstream raw materials:

L-histidine

L-histidine

Downstream raw materials:

4-(3-hydroxypropyl)-1H-imidazole

methyl 3-(1-benzyl-1H-imidazol-4-yl)propanoate

4-(3-methoxy-3-oxopropyl)-1,3-dibenzyl-1H-imidazol-3-ium bromide

3-butyl-4-(3-methoxy-3-oxopropyl)-1-benzyl-1H-imidazol-3-ium bromide

Refernces

• 1、 Zhu, Hongying,Wang, Ning,Yao, Lei,Chen, Qi,Zhang, Ran,Qian, Junchao,Hou, Yiwen,Guo, Weiwei,Fan, Sijia,Liu, Siling,Zhao, Qiaoyun,Du, Feng,Zuo, Xin,Guo, Yujun,Xu, Yan,Li, Jiali,Xue, Tian,Zhong, Kai,Song, Xiaoyuan,Huang, Guangming,Xiong, Wei. "Moderate UV Exposure Enhances Learning and Memory by Promoting a Novel Glutamate Biosynthetic Pathway in the Brain". . p. 1716 - 17,1727. Retrieved 2018.
• 2、 Renuka,Shakuntala,Srinivasan. "Controlled release of mercury into aqueous L-(-) histidine solutions : Biological implications of electrochemical studies". . p. 596 - 605. Retrieved 2007/10/03.