5534-95-2
Product Name:
PENTAGASTRIN
Formula:
C37H49N7O9S
Synonyms:
N-t-Boc-β-Ala-Trp-Met-Asp-Phe amide
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CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | FINE, COLORLESS NEEDLE-SHAPED CRYSTALS FROM 2-ETHOXYETHANOL + WATER |
|---|---|
| Melting Point | 229 dec °C |
| Solubility | SOL IN DIMETHYL FORMAMIDE & DIMETHYL SULFOXIDE; INSOL IN WATER, ETHANOL, ETHER, BENZENE |
| LogP | 1.6 |
| Optical Rotation | SPECIFIC OPTICAL ROTATION: -28.8 DEG +- 0.5 DEG @ 22 °C/D (DIMETHYL FORMAMIDE MAX ABSORPTION (2 N AMMONIUM HYDROXIDE): 280, 289 NM (E= 5340, 4590) |
COMPUTED DESCRIPTORS
| Molecular Weight | 767.9 g/mol |
|---|---|
| XLogP3 | 1.5 |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 22 |
| Exact Mass | 767.33124734 g/mol |
| Monoisotopic Mass | 767.33124734 g/mol |
| Topological Polar Surface Area | 276 Ų |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Complexity | 1310 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Pentagastrin is an organic molecular entity.