270574-63-5
Product Name:
Guanidine, N-cyano-N'-Methyl-N''-[2-[[(5-Methyl-1H-iMidazol-4-yl)Methyl]thio]ethyl]-, [C(Z)]-
Formula:
C10H16N6S
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Cimetidine appears as white crystals with a slight sulfur-mercaptan odor. (NTP, 1992) |
|---|---|
| Color/Form | Crystals |
| Odor | Unpleasant odor |
| Taste | Bitter taste |
| Melting Point | 284 to 290 °F (NTP, 1992) |
| Solubility | 5 mg/mL at 68 °F (NTP, 1992) |
| LogP | 0.4 |
| LogS | -1.35 |
| Caco2 Permeability | -5.89 |
| Dissociation Constants | 6.8 |
| Collision Cross Section | 156.5 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Chemical Classes | Other Uses -> Pharmaceuticals |
COMPUTED DESCRIPTORS
| Molecular Weight | 252.34 g/mol |
|---|---|
| XLogP3 | 0.4 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Exact Mass | 252.11571571 g/mol |
| Monoisotopic Mass | 252.11571571 g/mol |
| Topological Polar Surface Area | 114 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 296 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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
Cimetidine appears as white crystals with a slight sulfur-mercaptan odor. (NTP, 1992)