3-Bromopropyl isocyanate
TL;DR: 3-Bromopropyl isocyanate (CAS 56017-72-2) is a chemical compound with molecular formula C4H6BrNO and molecular weight 162.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-bromo-3-isocyanatopropane
Also Known As: 3-Bromopropyl isocyanate, 1-Bromo-3-isocyanatopropane, 3-bromopropylisocyanate, 1-Bromo-3-isocyanato-propane, Propane,1-bromo-3-isocyanato-
| Molecular Formula | C4H6BrNO |
|---|---|
| Molecular Weight | 162.96 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 162.96329 |
| Heavy Atoms | 7 |
| Complexity | 77.0 |
Chemical Identifiers
| CAS Number | 56017-72-2 |
|---|---|
| SMILES | C(CN=C=O)CBr |
| InChIKey | KMDXMJQBNOVBNE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Bromopropyl isocyanate (CAS 56017-72-2), with molecular formula C4H6BrNO and molecular weight 162.96 g/mol. IUPAC: 1-bromo-3-isocyanatopropane.
Chemical Property Profile of 3-Bromopropyl isocyanate
Property Insights of 3-Bromopropyl isocyanate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Bromopropyl isocyanate. With a topological polar surface area (TPSA) of 29.4 Ų, 3-Bromopropyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Bromopropyl isocyanate 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 3-Bromopropyl isocyanate?
The CAS number of 3-Bromopropyl isocyanate is 56017-72-2.
What is the molecular formula of 3-Bromopropyl isocyanate?
The molecular formula of 3-Bromopropyl isocyanate is C4H6BrNO.
What is the molecular weight of 3-Bromopropyl isocyanate?
The molecular weight of 3-Bromopropyl isocyanate is 162.96 g/mol.
Where can I buy 3-Bromopropyl isocyanate?
You can request a quote for 3-Bromopropyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Bromopropyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Bromopropyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.