二甲基苯甲酸
TL;DR: 二甲基苯甲酸 (CAS 30587-19-0) is a chemical compound with molecular formula C27H30O6 and molecular weight 450.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
二甲基苯甲酸
2,3-dimethylbenzoic acid;2,4-dimethylbenzoic acid;3,5-dimethylbenzoic acid
Also Known As: Benzoic acid, dimethyl-, DIMETHYLBENZOIC ACID, 2,3-dimethylbenzoic acid;2,4-dimethylbenzoic acid;3,5-dimethylbenzoic acid, 2,3-dimethylbenzoic acid; 2,4-dimethylbenzoic acid; 3,5-dimethylbenzoic acid
| Molecular Formula | C27H30O6 |
|---|---|
| Molecular Weight | 450.20 g/mol |
| LogP | 6.0 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 450.20422 |
| Heavy Atoms | 33 |
| Complexity | 451.0 |
Chemical Identifiers
| CAS Number | 30587-19-0 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)C(=O)O)C.CC1=C(C(=CC=C1)C(=O)O)C.CC1=CC(=CC(=C1)C(=O)O)C |
| InChIKey | FYZOKKSPGVZPIN-UHFFFAOYSA-N |
Product Overview
二甲基苯甲酸 (CAS 30587-19-0), with molecular formula C27H30O6 and molecular weight 450.20 g/mol. IUPAC: 2,3-dimethylbenzoic acid;2,4-dimethylbenzoic acid;3,5-dimethylbenzoic acid.
Chemical Property Profile of 二甲基苯甲酸
Property Insights of 二甲基苯甲酸
The XLogP value of 6.0 indicates that 二甲基苯甲酸 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 二甲基苯甲酸. Following Lipinski's Rule of Five, 二甲基苯甲酸 has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 二甲基苯甲酸?
The CAS number of 二甲基苯甲酸 is 30587-19-0.
What is the molecular formula of 二甲基苯甲酸?
The molecular formula of 二甲基苯甲酸 is C27H30O6.
What is the molecular weight of 二甲基苯甲酸?
The molecular weight of 二甲基苯甲酸 is 450.20 g/mol.
Where can I buy 二甲基苯甲酸?
You can request a quote for 二甲基苯甲酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 二甲基苯甲酸?
Yes, KEHONG BIO provides custom synthesis services for 二甲基苯甲酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.