Home > Compound List > Compound details
1246833-99-7 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:175538 http://www.chembase.cn/molecule-175538.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1246833-99-7
PubChem SID
164231448
PubChem CID
71751149

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N598502 external link Add to cart
PubChem 71751149 external link
Data Source Data ID Price
TRC
N598502 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751149 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5839727  LogD (pH = 7.4) 0.65984267 
Log P 0.76301336  Molar Refractivity 96.8422 cm3
Polarizability 33.263428 Å3 Polar Surface Area 86.01 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
108-110°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N598502 external link
Labelled Nizatidine. Histamine H2-receptor antagonist related to Ranitidine (R120000). Antiulcerative.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle