Montirelin

Base Information

• Chemical Name: Montirelin
• CAS No.: 90243-66-6
• Molecular Formula: C17H24 N6 O4 S
• Molecular Weight: 408.48
• UNII: 30MUJ6YYUY
• DSSTox Substance ID: DTXSID301034132
• Nikkaji Number: J596.952B
• Wikidata: Q27255963
• NCI Thesaurus Code: C77010
• Mol file: 90243-66-6.mol

Synonyms:6-Me-5-oxothiomorpholinyl-3-carbonyl-His-ProNH2;6-methyl-5-oxothiomorpholinyl-3-carbonylhistidyl prolinamide;CG 3703;CG-3703;CNK 602A;CNK 603;CNK-602A;CNK-603;Me(6)-oxothiomorpholinyl(5)-carbonylhistidyl(3)-prolinamide;methyl(6)-oxothiomorpholinyl(5)-carbonyl-His(3)-ProNH2;montirelin;montirelin hydrate;montirelin, (3R-cis)-isomer;montirelin, (3R-trans)-isomer;montirelin, (3S-cis)-isomer;montirelin, (3S-trans)-isomer;NS-3;PS 24;PS-24

Chemical Property of Montirelin

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 994.2°Cat760mmHg
• PKA: 12.50±0.60(Predicted)
• Flash Point: 555.1°C
• PSA: 183.55000
• Density: 1.398g/cm³
• LogP: 0.73720
• Storage Temp.: -20°C
• Solubility.: H2O: ≥1mg/mL
• XLogP3: -1.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 408.15797444
• Heavy Atom Count: 28
• Complexity: 647

Purity/Quality:

Montirelin trifluoroacetate salt ≥95% (HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(=O)NC(CS1)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N
• Isomeric SMILES: C[C@@H]1C(=O)N[C@@H](CS1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N