Butan-2-yl 4,4,4-trinitrobutanoate
TL;DR: Butan-2-yl 4,4,4-trinitrobutanoate (CAS 13012-99-2) is a chemical compound with molecular formula C8H13N3O8 and molecular weight 279.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butan-2-yl 4,4,4-trinitrobutanoate
Also Known As: butan-2-yl 4,4,4-trinitrobutanoate, 4,4,4-Trinitrobutyric acid sec-butyl ester, BUTYRIC ACID, 4,4,4-TRINITRO-, sec-BUTYL ESTER, BUTYRIC ACID,4,4,4-TRINITRO-,sec-BUTYL ESTER, RefChem:1080234
| Molecular Formula | C8H13N3O8 |
|---|---|
| Molecular Weight | 279.07 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 164.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 279.07025 |
| Heavy Atoms | 19 |
| Complexity | 343.0 |
Chemical Identifiers
| CAS Number | 13012-99-2 |
|---|---|
| SMILES | CCC(C)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | SAQOAZNTNYHGLK-UHFFFAOYSA-N |
Product Overview
Butan-2-yl 4,4,4-trinitrobutanoate (CAS 13012-99-2), with molecular formula C8H13N3O8 and molecular weight 279.07 g/mol. IUPAC: butan-2-yl 4,4,4-trinitrobutanoate.
Chemical Property Profile of Butan-2-yl 4,4,4-trinitrobutanoate
Property Insights of Butan-2-yl 4,4,4-trinitrobutanoate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butan-2-yl 4,4,4-trinitrobutanoate. The TPSA of 164.0 Ų indicates high polarity, suggesting Butan-2-yl 4,4,4-trinitrobutanoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Butan-2-yl 4,4,4-trinitrobutanoate has 0 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 Butan-2-yl 4,4,4-trinitrobutanoate?
The CAS number of Butan-2-yl 4,4,4-trinitrobutanoate is 13012-99-2.
What is the molecular formula of Butan-2-yl 4,4,4-trinitrobutanoate?
The molecular formula of Butan-2-yl 4,4,4-trinitrobutanoate is C8H13N3O8.
What is the molecular weight of Butan-2-yl 4,4,4-trinitrobutanoate?
The molecular weight of Butan-2-yl 4,4,4-trinitrobutanoate is 279.07 g/mol.
Where can I buy Butan-2-yl 4,4,4-trinitrobutanoate?
You can request a quote for Butan-2-yl 4,4,4-trinitrobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butan-2-yl 4,4,4-trinitrobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Butan-2-yl 4,4,4-trinitrobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.