Triisopropylharnstoff
TL;DR: Triisopropylharnstoff (CAS 57884-92-1) is a chemical compound with molecular formula C36H41N5O7S and molecular weight 687.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-benzyl-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate
Also Known As: Triisopropylharnstoff, EINECS 261-004-8, 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione methanesulphonate, 5'alpha-Benzyl-12'-[(methanesulfonyl)oxy]-3',6',18-trioxo-2'-(propan-2-yl)ergotaman, 5'alpha-benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trionemethanesulphonate
| Molecular Formula | C36H41N5O7S |
|---|---|
| Molecular Weight | 687.27 g/mol |
| LogP | 2.6108 |
| Topological Polar Surface Area | 141.35 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 687.27264 |
| Heavy Atoms | 49 |
| Complexity | 2011.3363 |
Chemical Identifiers
| CAS Number | 57884-92-1 |
|---|---|
| SMILES | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)OS(=O)(=O)C)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C |
Product Overview
Triisopropylharnstoff (CAS 57884-92-1), with molecular formula C36H41N5O7S and molecular weight 687.27 g/mol. IUPAC: [(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-benzyl-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate.
Chemical Property Profile of Triisopropylharnstoff
Property Insights of Triisopropylharnstoff
The XLogP value of 2.6108 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Triisopropylharnstoff. The TPSA of 141.35 Ų indicates high polarity, suggesting Triisopropylharnstoff may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Triisopropylharnstoff has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Triisopropylharnstoff?
The CAS number of Triisopropylharnstoff is 57884-92-1.
What is the molecular formula of Triisopropylharnstoff?
The molecular formula of Triisopropylharnstoff is C36H41N5O7S.
What is the molecular weight of Triisopropylharnstoff?
The molecular weight of Triisopropylharnstoff is 687.27 g/mol.
Where can I buy Triisopropylharnstoff?
You can request a quote for Triisopropylharnstoff directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Triisopropylharnstoff?
Yes, KEHONG BIO provides custom synthesis services for Triisopropylharnstoff and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.