ChemFOnt: Showing chemical card for Ranitidine (CFc000001288)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:45:53 UTC

Chemfont ID

CFc000001288

Molecule Identification

Common Name

Ranitidine

Definition

788

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ranitidina	ChEBI
Ranitidinum	ChEBI
2-(Benzhydryloxy)-N,N-dimethylethylamine	HMDB
2-Diphenylmethoxy-N,N-demthylethanamine	HMDB
alpha-(2-Dimethylaminoethoxy)diphenylmethane	HMDB
beta-Dimethylaminoethanol diphenylmethyl ether	HMDB
beta-Dimethylaminoethyl benzhydryl ether	HMDB
Difenhidramina	HMDB
Diphenhydraminum	HMDB
N-(2-(Diphenylmethoxy)ethyl)-N,N-dimethylamine	HMDB
O-Benzhydryldimethylaminoethanol	HMDB
Restamin	HMDB
a-(2-Dimethylaminoethoxy)diphenylmethane	HMDB
Α-(2-dimethylaminoethoxy)diphenylmethane	HMDB
b-Dimethylaminoethanol diphenylmethyl ether	HMDB
Β-dimethylaminoethanol diphenylmethyl ether	HMDB
b-Dimethylaminoethyl benzhydryl ether	HMDB
Β-dimethylaminoethyl benzhydryl ether	HMDB
Benadryl	HMDB
Dobacen	HMDB
Bendylate	HMDB
Dimedrolum	HMDB
Alledryl	HMDB
Allergan	HMDB
Allergina	HMDB
Benzantin	HMDB
Difenhydramine	HMDB
Dimedrol	HMDB
Dimethylamine benzhydryl ester	HMDB
Diphamine	HMDB
Diphantine	HMDB
Allerdryl	HMDB
Benzhydramine	HMDB
Benhydramin	HMDB
Diphenhydramine citrate (1:1)	HMDB
Diphenylhydramine	HMDB
2-Diphenylmethoxy-N,N-dimethylethylamine	HMDB
Benylin	HMDB
Diphenylhydramin	HMDB
Citrate, diphenhydramine	HMDB
Diphenhydramine citrate	HMDB
Diphenhydramine hydrochloride	HMDB
Dormin	HMDB
Hydrochloride, diphenhydramine	HMDB
Achedos	HMDB
Acidex	HMDB
Atural	HMDB
Axoban	HMDB
Coralen	HMDB
Curan	HMDB
Duractin	HMDB
Ezopta	HMDB
Gastrial	HMDB
Gastrosedol	HMDB
Istomar	HMDB
Logast	HMDB
Mauran	HMDB
Microtid	HMDB
Ptinolin	HMDB
Quantor	HMDB
Quicran	HMDB
Radinat	HMDB
Randin	HMDB
Ranidine	HMDB
Ranin	HMDB
Raniogas	HMDB
Ranisen	HMDB
Raniter	HMDB
Ranitidine (form I and form II)	HMDB
Ranitidine base	HMDB
Ranitidine HCL 1/2 type	HMDB
Ranitiget	HMDB
Rantacid	HMDB
Rantidine	HMDB
Ratic	HMDB
Raticina	HMDB
RND	HMDB
Sampep	HMDB
Taural	HMDB
Ul-pep	HMDB
Ulceranin	HMDB
Urantac	HMDB
Verlost	HMDB
Vesyca	HMDB
Vizerul	HMDB
Weichilin	HMDB
Weidos	HMDB
Xanidine	HMDB
Zantab	HMDB
ZANTAC	HMDB
Zantadin	HMDB
Hydrochloride, ranitidine	HMDB
Ranitidin	HMDB
Biotidin	HMDB
Ranitidine hydrochloride	HMDB
Sostril	HMDB
N (2-(((5-((Dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-n'-methyl-2-nitro-1,1-ethenediamine	HMDB
Zantic	HMDB
(e)-Ranitidine	HMDB
Ranitidine	HMDB

Chemical Formula

C₁₃H₂₂N₄O₃S

Average Molecular Weight

314.404

Monoisotopic Molecular Weight

314.14126128

IUPAC Name

dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine

Traditional Name

ranitidine

CAS Registry Number

82530-72-1

SMILES

CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O

InChI Identifier

InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+

InChI Key

VMXUWOKSQNHOCA-UKTHLTGXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Furan
Heteroaromatic compound
C-nitro compound
Tertiary amine
Tertiary aliphatic amine
Organic nitro compound
Secondary aliphatic amine
Organic oxoazanium
Secondary amine
Thioether
Sulfenyl compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Organic zwitterion
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:8776 )
tertiary amino compound (CHEBI:8776 )
furans (CHEBI:8776 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 11545397)

Organ

Placenta (HMDB: HMDB0001930)

Source

Exogenous

Exogenous (HMDB: HMDB0001930)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Ranitidine Action Pathway (HMDB: HMDB0001930)
Ranitidine Action Pathway (PathBank: SMP0000230)

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0001930)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.08 g/L	ALOGPS
logP	0.79	ALOGPS
logP	0.99	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	7.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.58 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	94.15 m³·mol⁻¹	ChemAxon
Polarizability	33.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon