tert-butyl 2-bromo-1H-pyrrole-1-carboxylate
TL;DR: tert-butyl 2-bromo-1H-pyrrole-1-carboxylate (CAS 117657-37-1) is a chemical compound with molecular formula C9H12BrNO2 and molecular weight 245.00514 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
tert-butyl 2-bromopyrrole-1-carboxylate
Also Known As: N-Boc-2-bromopyrrole, tert-Butyl 2-bromo-1H-pyrrole-1-carboxylate, 1-Boc-2-bromo-1H-pyrrole, tert-butyl 2-bromopyrrole-1-carboxylate, N-Boc-2-bromopyrrole, in hexane - 25% w/v
Technical Specifications
| Molecular Formula | C9H12BrNO2 |
| Molecular Weight | 245.00514 g/mol |
| XLogP | 3.0 |
| Topological Polar Surface Area (TPSA) | 31.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 245.00514 Da |
| Heavy Atoms | 13 |
| Complexity | 200.0 |
| SMILES | CC(C)(C)OC(=O)N1C=CC=C1Br |
| InChIKey | HMQSOVFFDHSOMX-UHFFFAOYSA-N |
Chemical Property Profile of tert-butyl 2-bromo-1H-pyrrole-1-carboxylate
Property Insights of tert-butyl 2-bromo-1H-pyrrole-1-carboxylate
The XLogP value of 3.0 indicates that tert-butyl 2-bromo-1H-pyrrole-1-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 31.2 Ų, tert-butyl 2-bromo-1H-pyrrole-1-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-butyl 2-bromo-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
What is the CAS number of tert-butyl 2-bromo-1H-pyrrole-1-carboxylate?
The CAS number of tert-butyl 2-bromo-1H-pyrrole-1-carboxylate is 117657-37-1.
What is the molecular formula of tert-butyl 2-bromo-1H-pyrrole-1-carboxylate?
The molecular formula of tert-butyl 2-bromo-1H-pyrrole-1-carboxylate is C9H12BrNO2.
What is the molecular weight of tert-butyl 2-bromo-1H-pyrrole-1-carboxylate?
The molecular weight of tert-butyl 2-bromo-1H-pyrrole-1-carboxylate is 245.00514 g/mol.
Where can I buy tert-butyl 2-bromo-1H-pyrrole-1-carboxylate?
You can request a quote for tert-butyl 2-bromo-1H-pyrrole-1-carboxylate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for tert-butyl 2-bromo-1H-pyrrole-1-carboxylate?
Yes, CoreyChem provides custom synthesis services for tert-butyl 2-bromo-1H-pyrrole-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.