Isocyanic acid, 3-bromoallyl ester
TL;DR: Isocyanic acid, 3-bromoallyl ester (CAS 101652-13-5) is a chemical compound with molecular formula C4H4BrNO and molecular weight 160.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-1-bromo-3-isocyanatoprop-1-ene
Also Known As: 3-Bromoallyl isocyanate, 1-bromo-3-isocyanatoprop-1-ene, ISOCYANIC ACID, 3-BROMOALLYL ESTER, (E)-1-bromo-3-isocyanatoprop-1-ene, RefChem:1087537
| Molecular Formula | C4H4BrNO |
|---|---|
| Molecular Weight | 160.95 g/mol |
| LogP | 1.2308 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 160.94763 |
| Heavy Atoms | 7 |
| Complexity | 104.25742 |
Chemical Identifiers
| CAS Number | 101652-13-5 |
|---|---|
| SMILES | C(/C=C/Br)N=C=O |
Product Overview
Isocyanic acid, 3-bromoallyl ester (CAS 101652-13-5), with molecular formula C4H4BrNO and molecular weight 160.95 g/mol. IUPAC: (E)-1-bromo-3-isocyanatoprop-1-ene.
Chemical Property Profile of Isocyanic acid, 3-bromoallyl ester
Property Insights of Isocyanic acid, 3-bromoallyl ester
The XLogP value of 1.2308 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isocyanic acid, 3-bromoallyl ester. With a topological polar surface area (TPSA) of 29.43 Ų, Isocyanic acid, 3-bromoallyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isocyanic acid, 3-bromoallyl 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 Isocyanic acid, 3-bromoallyl ester?
The CAS number of Isocyanic acid, 3-bromoallyl ester is 101652-13-5.
What is the molecular formula of Isocyanic acid, 3-bromoallyl ester?
The molecular formula of Isocyanic acid, 3-bromoallyl ester is C4H4BrNO.
What is the molecular weight of Isocyanic acid, 3-bromoallyl ester?
The molecular weight of Isocyanic acid, 3-bromoallyl ester is 160.95 g/mol.
Where can I buy Isocyanic acid, 3-bromoallyl ester?
You can request a quote for Isocyanic acid, 3-bromoallyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isocyanic acid, 3-bromoallyl ester?
Yes, KEHONG BIO provides custom synthesis services for Isocyanic acid, 3-bromoallyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.