Pregn-20-yne-21-carboxylicacid,(17a)-(9CI)
TL;DR: Pregn-20-yne-21-carboxylicacid,(17a)-(9CI) (CAS 25312-98-5) is a chemical compound with molecular formula C23H31ClFN7O7S2 and molecular weight 635.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[3-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propylcarbamoylamino]benzenesulfonyl fluoride;ethanesulfonic acid
Also Known As: Pregn-20-yne-21-carboxylicacid,(17a)-(9CI), ethanesulfonic acid- 3-[({3-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]propyl}carbamoyl)amino]benzenesulfonyl fluoride(1:1), 3-[3-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-y, 3-[3-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propylcarbamoylamino]benzenesulfonyl fluoride,ethanesulfonic acid, 3-[3-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propylcarbamoylamino]benzenesulfonyl fluoride; ethanesulfonic acid
| Molecular Formula | C23H31ClFN7O7S2 |
|---|---|
| Molecular Weight | 635.14 g/mol |
| LogP | 2.6684 |
| Topological Polar Surface Area | 236.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Exact Mass | 635.1399 |
| Heavy Atoms | 41 |
| Complexity | 1030.0 |
Chemical Identifiers
| CAS Number | 25312-98-5 |
|---|---|
| SMILES | CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCCCNC(=O)NC3=CC(=CC=C3)S(=O)(=O)F)Cl)N)N)C |
| InChIKey | NFZCDHIQVFFNCX-UHFFFAOYSA-N |
Product Overview
Pregn-20-yne-21-carboxylicacid,(17a)-(9CI) (CAS 25312-98-5), with molecular formula C23H31ClFN7O7S2 and molecular weight 635.14 g/mol. IUPAC: 3-[3-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propylcarbamoylamino]benzenesulfonyl fluoride;ethanesulfonic acid.
Chemical Property Profile of Pregn-20-yne-21-carboxylicacid,(17a)-(9CI)
Property Insights of Pregn-20-yne-21-carboxylicacid,(17a)-(9CI)
The XLogP value of 2.6684 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Pregn-20-yne-21-carboxylicacid,(17a)-(9CI). The TPSA of 236.0 Ų indicates high polarity, suggesting Pregn-20-yne-21-carboxylicacid,(17a)-(9CI) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Pregn-20-yne-21-carboxylicacid,(17a)-(9CI) has 5 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Pregn-20-yne-21-carboxylicacid,(17a)-(9CI)?
The CAS number of Pregn-20-yne-21-carboxylicacid,(17a)-(9CI) is 25312-98-5.
What is the molecular formula of Pregn-20-yne-21-carboxylicacid,(17a)-(9CI)?
The molecular formula of Pregn-20-yne-21-carboxylicacid,(17a)-(9CI) is C23H31ClFN7O7S2.
What is the molecular weight of Pregn-20-yne-21-carboxylicacid,(17a)-(9CI)?
The molecular weight of Pregn-20-yne-21-carboxylicacid,(17a)-(9CI) is 635.14 g/mol.
Where can I buy Pregn-20-yne-21-carboxylicacid,(17a)-(9CI)?
You can request a quote for Pregn-20-yne-21-carboxylicacid,(17a)-(9CI) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pregn-20-yne-21-carboxylicacid,(17a)-(9CI)?
Yes, KEHONG BIO provides custom synthesis services for Pregn-20-yne-21-carboxylicacid,(17a)-(9CI) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.