Methyl 5-bromo-2-isocyanobenzoate
TL;DR: Methyl 5-bromo-2-isocyanobenzoate (CAS 1030269-23-8) is a chemical compound with molecular formula C9H6BrNO2 and molecular weight 238.95819 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 5-bromo-2-isocyanobenzoate
Also Known As: methyl 5-bromo-2-isocyanobenzoate, Methyl-2-isocyano-5-bromobenzoate, Methyl 5-bromo-2-isocyano-benzoate
Technical Specifications
| Molecular Formula | C9H6BrNO2 |
| Molecular Weight | 238.95819 g/mol |
| XLogP | 3.2 |
| Topological Polar Surface Area (TPSA) | 30.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 238.95819 Da |
| Heavy Atoms | 13 |
| Complexity | 245.0 |
| SMILES | COC(=O)C1=C(C=CC(=C1)Br)[N+]#[C-] |
| InChIKey | BTWRLKIMMWFBSI-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 5-bromo-2-isocyanobenzoate
Property Insights of Methyl 5-bromo-2-isocyanobenzoate
The XLogP value of 3.2 indicates that Methyl 5-bromo-2-isocyanobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 30.7 Ų, Methyl 5-bromo-2-isocyanobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 5-bromo-2-isocyanobenzoate has 0 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 Methyl 5-bromo-2-isocyanobenzoate?
The CAS number of Methyl 5-bromo-2-isocyanobenzoate is 1030269-23-8.
What is the molecular formula of Methyl 5-bromo-2-isocyanobenzoate?
The molecular formula of Methyl 5-bromo-2-isocyanobenzoate is C9H6BrNO2.
What is the molecular weight of Methyl 5-bromo-2-isocyanobenzoate?
The molecular weight of Methyl 5-bromo-2-isocyanobenzoate is 238.95819 g/mol.
Where can I buy Methyl 5-bromo-2-isocyanobenzoate?
You can request a quote for Methyl 5-bromo-2-isocyanobenzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 5-bromo-2-isocyanobenzoate?
Yes, CoreyChem provides custom synthesis services for Methyl 5-bromo-2-isocyanobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.