β,4-Dihydroxybenzenepropanoic Acid - CAS 69098-04-0
Catalog: |
BB066471 |
Product Name: |
β,4-Dihydroxybenzenepropanoic Acid |
CAS: |
69098-04-0 |
Synonyms: |
3-(p-Hydroxyphenyl)hydracrylic Acid; 4-HPHPA |
IUPAC Name: | 3-hydroxy-3-(4-hydroxyphenyl)propanoic acid |
Description: | β,4-Dihydroxybenzenepropanoic Acid was used as an analyte for comparative metabolite profiling of carboxylic acids in rat urine. |
Molecular Weight: | 182.17 |
Molecular Formula: | C9H10O4 |
Canonical SMILES: | C1=CC(=CC=C1C(CC(=O)O)O)O |
InChI: | InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13) |
InChI Key: | AKWHTKRUNUYXDS-UHFFFAOYSA-N |
Melting Point: | 109-112°C |
Solubility: | DMSO (Slightly), Methanol (Slightly) |
Appearance: | White Solid |
Storage: | -20°C Freezer |
References: | Yang, W., et al. Electrophoresis, 29, 4549 (2008). |
Complexity: | 173 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 182.0579088 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 182.0579088 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 77.8Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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