Acetoxymethylbenzylnitrosamine
TL;DR: Acetoxymethylbenzylnitrosamine (CAS 63531-81-7) is a chemical compound with molecular formula C10H12N2O3 and molecular weight 208.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[benzyl(nitroso)amino]methyl acetate
Also Known As: Acetoxymethylbenzylnitrosamine, [benzyl(nitroso)amino]methyl acetate, N-Acetoyloxymethyl-N-benzylnitrosamine, N-Benzyl-N-(acetoxymethyl)nitrosamine, Methanol, nitrosobenzylamino-, acetate
| Molecular Formula | C10H12N2O3 |
|---|---|
| Molecular Weight | 208.08 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 59.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 208.0848 |
| Heavy Atoms | 15 |
| Complexity | 215.0 |
Chemical Identifiers
| CAS Number | 63531-81-7 |
|---|---|
| SMILES | CC(=O)OCN(CC1=CC=CC=C1)N=O |
| InChIKey | RTLKVTNEQXWYRN-UHFFFAOYSA-N |
Product Overview
Acetoxymethylbenzylnitrosamine (CAS 63531-81-7), with molecular formula C10H12N2O3 and molecular weight 208.08 g/mol. IUPAC: [benzyl(nitroso)amino]methyl acetate.
Chemical Property Profile of Acetoxymethylbenzylnitrosamine
Property Insights of Acetoxymethylbenzylnitrosamine
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acetoxymethylbenzylnitrosamine. With a topological polar surface area (TPSA) of 59.0 Ų, Acetoxymethylbenzylnitrosamine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Acetoxymethylbenzylnitrosamine has 0 hydrogen bond donor(s) and 5 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 Acetoxymethylbenzylnitrosamine?
The CAS number of Acetoxymethylbenzylnitrosamine is 63531-81-7.
What is the molecular formula of Acetoxymethylbenzylnitrosamine?
The molecular formula of Acetoxymethylbenzylnitrosamine is C10H12N2O3.
What is the molecular weight of Acetoxymethylbenzylnitrosamine?
The molecular weight of Acetoxymethylbenzylnitrosamine is 208.08 g/mol.
Where can I buy Acetoxymethylbenzylnitrosamine?
You can request a quote for Acetoxymethylbenzylnitrosamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetoxymethylbenzylnitrosamine?
Yes, KEHONG BIO provides custom synthesis services for Acetoxymethylbenzylnitrosamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.