104-98-3
Product Name:
Urocanic acid
Formula:
C6H6N2O2
Synonyms:
3-(4-Imidazolyl)acrylic acid;Urocanic acid
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Melting Point | 225 °C |
| Solubility | 1500 mg/L (at 17 °C) |
| Collision Cross Section | 134.1 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
COMPUTED DESCRIPTORS
| Molecular Weight | 138.12 g/mol |
|---|---|
| XLogP3 | 0 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 138.042927438 g/mol |
| Monoisotopic Mass | 138.042927438 g/mol |
| Topological Polar Surface Area | 66 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 156 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Urocanic acid is an alpha,beta-unsaturated monocarboxylic acid that is prop-2-enoic acid substituted by a 1H-imidazol-4-yl group at position 3. It is a metabolite of hidtidine. It has a role as a chromophore and a human metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of imidazoles. It is a conjugate acid of a urocanate.