Methyl 3-isocyanatobenzoate
TL;DR: Methyl 3-isocyanatobenzoate (CAS 41221-47-0) is a chemical compound with molecular formula C9H7NO3 and molecular weight 177.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-isocyanatobenzoate
Also Known As: Methyl 3-isocyanatobenzoate, pentaglycine, 3-Carbomethoxyphenyl isocyanate, METHYL3-ISOCYANATOBENZOATE, methyl-3-isocyanatobenzoate
| Molecular Formula | C9H7NO3 |
|---|---|
| Molecular Weight | 177.04 g/mol |
| LogP | 1.4405 |
| Topological Polar Surface Area | 55.73 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 177.04259 |
| Heavy Atoms | 13 |
| Complexity | 366.8775 |
Chemical Identifiers
| CAS Number | 41221-47-0 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC=C1)N=C=O |
Product Overview
Methyl 3-isocyanatobenzoate (CAS 41221-47-0), with molecular formula C9H7NO3 and molecular weight 177.04 g/mol. IUPAC: methyl 3-isocyanatobenzoate.
Chemical Property Profile of Methyl 3-isocyanatobenzoate
Property Insights of Methyl 3-isocyanatobenzoate
The XLogP value of 1.4405 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-isocyanatobenzoate. With a topological polar surface area (TPSA) of 55.73 Ų, Methyl 3-isocyanatobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3-isocyanatobenzoate has 0 hydrogen bond donor(s) and 4 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 Methyl 3-isocyanatobenzoate?
The CAS number of Methyl 3-isocyanatobenzoate is 41221-47-0.
What is the molecular formula of Methyl 3-isocyanatobenzoate?
The molecular formula of Methyl 3-isocyanatobenzoate is C9H7NO3.
What is the molecular weight of Methyl 3-isocyanatobenzoate?
The molecular weight of Methyl 3-isocyanatobenzoate is 177.04 g/mol.
Where can I buy Methyl 3-isocyanatobenzoate?
You can request a quote for Methyl 3-isocyanatobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-isocyanatobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-isocyanatobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.