dimethyl[(4-{[(2-{[(E)-1-[(2H3)methylamino]-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine

• ChemBase ID: 175538
• Molecular Formular: C12H21N5O2S2
• Molecular Mass: 331.45744
• Monoisotopic Mass: 331.11366694
• SMILES: C(SCCN/C(=C/[N+](=O)[O-])/NC)c1csc(n1)CN(C)C
• Canonical SMILES: CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
• InChI: InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
• InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(4-{[(2-{[(E)-1-[(^2H₃)methylamino]-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine
• IUPAC Traditional name: dimethyl[(4-{[(2-{[(E)-1-[(^2H₃)methylamino]-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine
• Synonyms: N-[2-[[[2-[(Dimethylamino)methyl]-4-thiazolyl]methyl]thio]ethyl]-N’-(methyl-d3)-2-nitro-1,1-ethenediamine; LY-139037-d3; ZE-101-d3; ZL-101-d3; Axid-d3; Calmaxid-d3; Cronizat-d3; Distaxid-d3; Gastrax-d3; Nizax-d3; Nizaxid-d3; Nizatidine-d3

Database IDs

• CAS Number: 1246833-99-7
• PubChem SID: 164231448
• PubChem CID: 71751149

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5839727
• LogD (pH = 7.4): 0.65984267
• Log P: 0.76301336
• Molar Refractivity: 96.8422 cm^3
• Polarizability: 33.263428 Å^3
• Polar Surface Area: 86.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 108-110°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N598502

Labelled Nizatidine. Histamine H2-receptor antagonist related to Ranitidine (R120000). Antiulcerative.

REFERENCES

• Callaghan, J.T., et al.: Clin. Pharmacol. Ther., 37, 162 (1985)
• Secor, J.W., et al.: Br. J. Clin. Pharmacol., 20, 710 (1985)
• Knadler, M.P., et al.: Drug Metab. Dispos., 14, 175 (1985)
• Wozniak, T.J., et al.: Anal. Profiles Drug Subs., 19, 397(1990)