Caffeine mixture with ergotamine tartrate
TL;DR: Caffeine mixture with ergotamine tartrate (CAS 69063-86-1) is a chemical compound with molecular formula C45H51N9O12 and molecular weight 909.37 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aR,9R)-N-[(4R,7S)-7-benzyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2S,3S)-2,3-dihydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione
Also Known As: Cafergamine, Cafergot, Migergot, Wigraine, Ergotamine tartrate and caffeine
| Molecular Formula | C45H51N9O12 |
|---|---|
| Molecular Weight | 909.37 g/mol |
| LogP | -0.4811 |
| Topological Polar Surface Area | 271.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 7 |
| Exact Mass | 909.3657 |
| Heavy Atoms | 66 |
| Complexity | 1600.0 |
Chemical Identifiers
| CAS Number | 69063-86-1 |
|---|---|
| SMILES | C[C@@]1(C(=O)N2[C@H](C(=O)N3CCCC3C2O1)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O |
| InChIKey | DNYHHPGATRPVJR-HKVNKYADSA-N |
Product Overview
Caffeine mixture with ergotamine tartrate (CAS 69063-86-1), with molecular formula C45H51N9O12 and molecular weight 909.37 g/mol. IUPAC: (6aR,9R)-N-[(4R,7S)-7-benzyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2S,3S)-2,3-dihydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione.
Chemical Property Profile of Caffeine mixture with ergotamine tartrate
Property Insights of Caffeine mixture with ergotamine tartrate
The XLogP value of -0.4811 indicates that Caffeine mixture with ergotamine tartrate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 271.0 Ų indicates high polarity, suggesting Caffeine mixture with ergotamine tartrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Caffeine mixture with ergotamine tartrate has 6 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Caffeine mixture with ergotamine tartrate?
The CAS number of Caffeine mixture with ergotamine tartrate is 69063-86-1.
What is the molecular formula of Caffeine mixture with ergotamine tartrate?
The molecular formula of Caffeine mixture with ergotamine tartrate is C45H51N9O12.
What is the molecular weight of Caffeine mixture with ergotamine tartrate?
The molecular weight of Caffeine mixture with ergotamine tartrate is 909.37 g/mol.
Where can I buy Caffeine mixture with ergotamine tartrate?
You can request a quote for Caffeine mixture with ergotamine tartrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Caffeine mixture with ergotamine tartrate?
Yes, KEHONG BIO provides custom synthesis services for Caffeine mixture with ergotamine tartrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.