tert-butyl 1H-pyrrole-1-carboxylate
TL;DR: tert-butyl 1H-pyrrole-1-carboxylate (CAS 5176-27-2) 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.
tert-butyl pyrrole-1-carboxylate
Also Known As: N-Boc-pyrrole, tert-butyl 1H-pyrrole-1-carboxylate, 1-Boc-Pyrrolidine, 1-Boc-pyrrole, N-T-BOC-PYRROLE
| Molecular Formula | C9H13NO2 |
|---|---|
| Molecular Weight | 167.09 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 31.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 167.09464 |
| Heavy Atoms | 12 |
| Complexity | 166.0 |
Chemical Identifiers
| CAS Number | 5176-27-2 |
|---|---|
| SMILES | CC(C)(C)OC(=O)N1C=CC=C1 |
| InChIKey | IZPYBIJFRFWRPR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-butyl 1H-pyrrole-1-carboxylate (CAS 5176-27-2), with molecular formula C9H13NO2 and molecular weight 167.09 g/mol. IUPAC: tert-butyl pyrrole-1-carboxylate.
Chemical Property Profile of tert-butyl 1H-pyrrole-1-carboxylate
Property Insights of tert-butyl 1H-pyrrole-1-carboxylate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for tert-butyl 1H-pyrrole-1-carboxylate. With a topological polar surface area (TPSA) of 31.2 Ų, tert-butyl 1H-pyrrole-1-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-butyl 1H-pyrrole-1-carboxylate 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 tert-butyl 1H-pyrrole-1-carboxylate?
The CAS number of tert-butyl 1H-pyrrole-1-carboxylate is 5176-27-2.
What is the molecular formula of tert-butyl 1H-pyrrole-1-carboxylate?
The molecular formula of tert-butyl 1H-pyrrole-1-carboxylate is C9H13NO2.
What is the molecular weight of tert-butyl 1H-pyrrole-1-carboxylate?
The molecular weight of tert-butyl 1H-pyrrole-1-carboxylate is 167.09 g/mol.
Where can I buy tert-butyl 1H-pyrrole-1-carboxylate?
You can request a quote for tert-butyl 1H-pyrrole-1-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-butyl 1H-pyrrole-1-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for tert-butyl 1H-pyrrole-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.