3-脱氢莽草酸
TL;DR: 3-脱氢莽草酸 (CAS 27655-56-7) is a chemical compound with molecular formula C7H8O5 and molecular weight 172.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-脱氢莽草酸
(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid
Also Known As: 3-dehydroshikimate, (-)-3-dehydroshikimic acid, 3-dehydroshikimic acid, (-)-3-Dehydro Shikimic Acid, 5-dehydroshikimic acid
| Molecular Formula | C7H8O5 |
|---|---|
| Molecular Weight | 172.04 g/mol |
| LogP | -1.4 |
| Topological Polar Surface Area | 94.8 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 172.03717 |
| Heavy Atoms | 12 |
| Complexity | 255.0 |
Chemical Identifiers
| CAS Number | 27655-56-7 |
|---|---|
| SMILES | C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O |
| InChIKey | SLWWJZMPHJJOPH-PHDIDXHHSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-脱氢莽草酸 (CAS 27655-56-7), with molecular formula C7H8O5 and molecular weight 172.04 g/mol. IUPAC: (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid.
Chemical Property Profile of 3-脱氢莽草酸
Property Insights of 3-脱氢莽草酸
The XLogP value of -1.4 indicates that 3-脱氢莽草酸 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 94.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-脱氢莽草酸. Following Lipinski's Rule of Five, 3-脱氢莽草酸 has 3 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-脱氢莽草酸?
The CAS number of 3-脱氢莽草酸 is 27655-56-7.
What is the molecular formula of 3-脱氢莽草酸?
The molecular formula of 3-脱氢莽草酸 is C7H8O5.
What is the molecular weight of 3-脱氢莽草酸?
The molecular weight of 3-脱氢莽草酸 is 172.04 g/mol.
Where can I buy 3-脱氢莽草酸?
You can request a quote for 3-脱氢莽草酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-脱氢莽草酸?
Yes, KEHONG BIO provides custom synthesis services for 3-脱氢莽草酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.