5-nitro-2,4-dimethyl benzoic acid
TL;DR: 5-nitro-2,4-dimethyl benzoic acid (CAS 127061-47-6) is a chemical compound with molecular formula C9H13NO3 and molecular weight 183.08954 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(1R,2S,6R,7S)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
Also Known As: 5-nitro-2,4-dimethyl benzoic acid, (1R,2S,6R,7S)-4,4-DIMETHYL-3,5-DIOXA-8-AZATRICYCLO[5.2.1.0(2,6)]DECAN-9-ONE, 4,7-Methano-1,3-dioxolo[4,5-c]pyridin-6(3aH)-one,tetrahydro-2,2-dimethyl-, (3aR,4S,7R,7aS)-, (1R,2S,6R,7S)-4,4-Dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one, (3AR,4S,7R,7aS)-2,2-dimethyltetrahydro-4,7-methano[1,3]dioxolo[4,5-c]pyridin-6(3aH)-one
Technical Specifications
| Molecular Formula | C9H13NO3 |
| Molecular Weight | 183.08954 g/mol |
| XLogP | -0.2 |
| Topological Polar Surface Area (TPSA) | 47.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 183.08954 Da |
| Heavy Atoms | 13 |
| Complexity | 276.0 |
| SMILES | CC1(O[C@H]2[C@H]3C[C@@H]([C@H]2O1)NC3=O)C |
| InChIKey | CSGIROCFQXHTKS-JRTVQGFMSA-N |
Chemical Property Profile of 5-nitro-2,4-dimethyl benzoic acid
Property Insights of 5-nitro-2,4-dimethyl benzoic acid
The XLogP value of -0.2 indicates that 5-nitro-2,4-dimethyl benzoic acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 47.6 Ų, 5-nitro-2,4-dimethyl benzoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-nitro-2,4-dimethyl benzoic acid has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 5-nitro-2,4-dimethyl benzoic acid?
The CAS number of 5-nitro-2,4-dimethyl benzoic acid is 127061-47-6.
What is the molecular formula of 5-nitro-2,4-dimethyl benzoic acid?
The molecular formula of 5-nitro-2,4-dimethyl benzoic acid is C9H13NO3.
What is the molecular weight of 5-nitro-2,4-dimethyl benzoic acid?
The molecular weight of 5-nitro-2,4-dimethyl benzoic acid is 183.08954 g/mol.
Where can I buy 5-nitro-2,4-dimethyl benzoic acid?
You can request a quote for 5-nitro-2,4-dimethyl benzoic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 5-nitro-2,4-dimethyl benzoic acid?
Yes, CoreyChem provides custom synthesis services for 5-nitro-2,4-dimethyl benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.