甲基邻苯二甲酸
TL;DR: 甲基邻苯二甲酸 (CAS 30497-87-1) is a chemical compound with molecular formula C18H16O8 and molecular weight 360.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
甲基邻苯二甲酸
3-methylphthalic acid;4-methylphthalic acid
Also Known As: METHYLPHTHALIC ACID, 1,2-Benzenedicarboxylic acid, methyl-, 3-methylphthalic acid; 4-methylphthalic acid, 3-Methylbenzene-1,2-dicarboxylic acid--4-methylbenzene-1,2-dicarboxylic acid (1/1)
| Molecular Formula | C18H16O8 |
|---|---|
| Molecular Weight | 360.08 g/mol |
| LogP | 2.78 |
| Topological Polar Surface Area | 149.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 360.0845 |
| Heavy Atoms | 26 |
| Complexity | 447.0 |
Chemical Identifiers
| CAS Number | 30497-87-1 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)C(=O)O)C(=O)O.CC1=C(C(=CC=C1)C(=O)O)C(=O)O |
| InChIKey | RNSPXLCTNQGJLD-UHFFFAOYSA-N |
Product Overview
甲基邻苯二甲酸 (CAS 30497-87-1), with molecular formula C18H16O8 and molecular weight 360.08 g/mol. IUPAC: 3-methylphthalic acid;4-methylphthalic acid.
Chemical Property Profile of 甲基邻苯二甲酸
Property Insights of 甲基邻苯二甲酸
The XLogP value of 2.78 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 甲基邻苯二甲酸. The TPSA of 149.0 Ų indicates high polarity, suggesting 甲基邻苯二甲酸 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 甲基邻苯二甲酸 has 4 hydrogen bond donor(s) and 8 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 甲基邻苯二甲酸?
The CAS number of 甲基邻苯二甲酸 is 30497-87-1.
What is the molecular formula of 甲基邻苯二甲酸?
The molecular formula of 甲基邻苯二甲酸 is C18H16O8.
What is the molecular weight of 甲基邻苯二甲酸?
The molecular weight of 甲基邻苯二甲酸 is 360.08 g/mol.
Where can I buy 甲基邻苯二甲酸?
You can request a quote for 甲基邻苯二甲酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 甲基邻苯二甲酸?
Yes, KEHONG BIO provides custom synthesis services for 甲基邻苯二甲酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.