trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester
TL;DR: trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester (CAS 1162675-47-9) is a chemical compound with molecular formula C9H13NO2 and molecular weight 167.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-isocyanocyclohexane-1-carboxylate
Also Known As: Methyl 4-isocyanocyclohexane-1-carboxylate, trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester, Methyl (1s,4s)-4-isocyanocyclohexane-1-carboxylate, Cyclohexanecarboxylic acid, 4-isocyano-, methyl ester, cis-, Cyclohexanecarboxylic acid, 4-isocyano-, methyl ester, trans-
| Molecular Formula | C9H13NO2 |
|---|---|
| Molecular Weight | 167.09 g/mol |
| LogP | 1.63749 |
| Topological Polar Surface Area | 30.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 167.09464 |
| Heavy Atoms | 12 |
| Complexity | 199.0643 |
Chemical Identifiers
| CAS Number | 1162675-47-9 |
|---|---|
| SMILES | COC(=O)C1CCC(CC1)[N+]#[C-] |
Product Overview
trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester (CAS 1162675-47-9), with molecular formula C9H13NO2 and molecular weight 167.09 g/mol. IUPAC: methyl 4-isocyanocyclohexane-1-carboxylate.
Chemical Property Profile of trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester
Property Insights of trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester
The XLogP value of 1.63749 suggests moderate lipophilicity, balancing water solubility and membrane permeability for trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester. With a topological polar surface area (TPSA) of 30.66 Ų, trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester 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 trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester?
The CAS number of trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester is 1162675-47-9.
What is the molecular formula of trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester?
The molecular formula of trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester is C9H13NO2.
What is the molecular weight of trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester?
The molecular weight of trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester is 167.09 g/mol.
Where can I buy trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester?
You can request a quote for trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for trans-4-Isocyano-cyclohexanecarboxylic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.