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93793-83-0 molecular structure
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({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}carbamoyl)methyl acetate hydrochloride

ChemBase ID: 177482
Molecular Formular: C19H29ClN2O4
Molecular Mass: 384.89756
Monoisotopic Mass: 384.1815851
SMILES and InChIs

SMILES:
c1c(cc(cc1)CN1CCCCC1)OCCCNC(=O)COC(=O)C.Cl
Canonical SMILES:
O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl
InChI:
InChI=1S/C19H28N2O4.ClH/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21;/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23);1H
InChIKey:
FEWCTJHCXOHWNL-UHFFFAOYSA-N

Cite this record

CBID:177482 http://www.chembase.cn/molecule-177482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}carbamoyl)methyl acetate hydrochloride
IUPAC Traditional name
roxatidine acetate hydrochloride
Synonyms
2-(Acetyloxy)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]acetamide Hydrochloride
Altat
Gastralgin
HOE 760
Neo H2
Roxit
TZU 0460
Roxatidine Acetate Hydrochloride
Roxatidine acetate HCl
CAS Number
93793-83-0
PubChem SID
164233392
PubChem CID
56704

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56704 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.8782835  H Acceptors
H Donor LogD (pH = 5.5) -1.7924889 
LogD (pH = 7.4) -0.12762822  Log P 1.3130374 
Molar Refractivity 96.3186 cm3 Polarizability 37.719524 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
147-149°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Target
Histamine Receptor expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - R700870 external link
A histamine H2-receptor antagonist. It is used to inhibit gastric acid secretion; an antiulcer agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Tarutani, M. et al.: Arzneim.-Forsch., 35, 703 (1985)
  • • Yagita, M. et al.: Therap. Res., 7, 96 (1985)
  • • Asai, M. et al.: Gek. Yak., 50, 922 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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