1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate)
TL;DR: 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate) (CAS 31070-11-8) is a chemical compound with molecular formula C9H16N4O8 and molecular weight 308.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2,4-dimethyl-3-(nitrocarbamoyloxy)pentyl] N-nitrocarbamate
Also Known As: 2-Methyl-2-propyl-1,3-propanediol bis(nitrocarbamate), 2,4-dimethylpentane-1,3-diyl bis(nitrocarbamate), 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate), Carbamic acid, nitro-, 2-methyl-2-propyltrimethylene ester, N,N'-Dinitro-2-methyl-2-propyl-1,3-dicarbamoyl-oxy-propan
| Molecular Formula | C9H16N4O8 |
|---|---|
| Molecular Weight | 308.10 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 168.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 308.0968 |
| Heavy Atoms | 21 |
| Complexity | 402.0 |
Chemical Identifiers
| CAS Number | 31070-11-8 |
|---|---|
| SMILES | CC(C)C(C(C)COC(=O)N[N+](=O)[O-])OC(=O)N[N+](=O)[O-] |
| InChIKey | YXOCDLZOJBAHHU-UHFFFAOYSA-N |
Product Overview
1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate) (CAS 31070-11-8), with molecular formula C9H16N4O8 and molecular weight 308.10 g/mol. IUPAC: [2,4-dimethyl-3-(nitrocarbamoyloxy)pentyl] N-nitrocarbamate.
Chemical Property Profile of 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate)
Property Insights of 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate)
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate). The TPSA of 168.0 Ų indicates high polarity, suggesting 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate) has 2 hydrogen bond donor(s) and 8 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 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate)?
The CAS number of 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate) is 31070-11-8.
What is the molecular formula of 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate)?
The molecular formula of 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate) is C9H16N4O8.
What is the molecular weight of 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate)?
The molecular weight of 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate) is 308.10 g/mol.
Where can I buy 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate)?
You can request a quote for 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate)?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Propanediol, 2-methyl-2-propyl-, bis(nitrocarbamate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.