Ergotamine tartrate and caffeine

Base Information

• Chemical Name: Ergotamine tartrate and caffeine
• CAS No.: 69063-86-1
• Molecular Formula: C45H51N9O12
• Molecular Weight: 909.9395
• Mol file: 69063-86-1.mol

Synonyms:Ergotamine tartrate and caffeine;Migergot;69063-86-1;Cafergamine;(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;Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'-alpha)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (2:1) (salt), mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Chemical Property of Ergotamine tartrate and caffeine

Chemical Property:

• Boiling Point: 882.6 °C at 760 mmHg
• Flash Point: 487.6 °C
• PSA: 278.35000
• LogP: 0.17290
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 7
• Exact Mass: 909.36571810
• Heavy Atom Count: 66
• Complexity: 1600

Purity/Quality:

99% ^*data from raw suppliers

CAFERGOT 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(=O)N2C(C(=O)N3CCCC3C2O1)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(C(=O)O)O)(C(=O)O)O
• Isomeric 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