Methyl 2-isocyanobenzoate
TL;DR: Methyl 2-isocyanobenzoate (CAS 66715-31-9) is a chemical compound with molecular formula C9H7NO2 and molecular weight 161.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-isocyanobenzoate
Also Known As: Methyl 2-isocyanobenzoate, Methyl-2-isocyanobenzoate, 1-ISOCYANO-2-(METHOXYCARBONYL)BENZENE, 2-Isocyanobenzoic acid methyl ester, 2-METHOXYCARBONYLPHENYL ISOCYANIDE
| Molecular Formula | C9H7NO2 |
|---|---|
| Molecular Weight | 161.05 g/mol |
| LogP | 2.02399 |
| Topological Polar Surface Area | 30.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 161.04768 |
| Heavy Atoms | 12 |
| Complexity | 338.62692 |
Chemical Identifiers
| CAS Number | 66715-31-9 |
|---|---|
| SMILES | COC(=O)C1=CC=CC=C1[N+]#[C-] |
Product Overview
Methyl 2-isocyanobenzoate (CAS 66715-31-9), with molecular formula C9H7NO2 and molecular weight 161.05 g/mol. IUPAC: methyl 2-isocyanobenzoate.
Chemical Property Profile of Methyl 2-isocyanobenzoate
Property Insights of Methyl 2-isocyanobenzoate
The XLogP value of 2.02399 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-isocyanobenzoate. With a topological polar surface area (TPSA) of 30.66 Ų, Methyl 2-isocyanobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-isocyanobenzoate has 0 hydrogen bond donor(s) and 2 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 2-isocyanobenzoate?
The CAS number of Methyl 2-isocyanobenzoate is 66715-31-9.
What is the molecular formula of Methyl 2-isocyanobenzoate?
The molecular formula of Methyl 2-isocyanobenzoate is C9H7NO2.
What is the molecular weight of Methyl 2-isocyanobenzoate?
The molecular weight of Methyl 2-isocyanobenzoate is 161.05 g/mol.
Where can I buy Methyl 2-isocyanobenzoate?
You can request a quote for Methyl 2-isocyanobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-isocyanobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-isocyanobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.