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66357-35-5 structure

Ranitidine

Iupac Name:(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CAS No.:66357-35-5
EINECS(EC#): 266-332-5
Molecular Weight:314.404
Molecular Formula:C13H22N4O3S (isomer)
1. Names and Identifiers
1.1 Synonyms

({5-[(2-{[(1e)-1-(methylamino)-2-nitrovinyl]amino}ethylthio)methyl](2-furyl)}m ethyl)dimethylamine (e)-n-(2-(((5-((dimethylamino)methyl)furan-2-yl)methyl)thio)ethyl)-n-methyl-2-nitroethene-1,1-diamine (e)-n-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-n'-methyl-2-nitroethene-1,1-diamine (e)-n-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-n'-methyl-2-nitroethene-1,1-diamine (e)-n1'-[2-[[5-(dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-n1-methyl-2-nitro-ethene-1,1-diamine (e)-n1'-[2-[[5-[(dimethylamino)methyl]-2-furanyl]methylthio]ethyl]-n1-methyl-2-nitroethene-1,1-diamine (e)-n1'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-n1-methyl-2-nitro-ethene-1,1-diamine 1,1-ethenediamine, n-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-n'-methyl-2-nitro- 1,1-ethenediamine, n-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-n'-methyl-2-nitro- 1,1-ethenediamine, n-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-n'-methyl-2-nitro-, (e)- 357r355 A835434 AB00052223_11 AB00052223_12 AB00052223-10 AB1009310 AC-12712 AC1Q1WQX achedos acidex ah-19065 AK402235 AKOS005552967 alquen alter-h2 alvidina api0004039 apo-ranitidin artomil atural axoban azuranit bdbm22893 BIDD:GT0179 biotidin c13h22n4o3s cas-66357-59-3 CCG-39025 CHEBI:8776 CHEBI:92246 chembl512 coralen D00422 D0B8WN DB00863 digestosan dimethyl[(5-{[(2-{[(e)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine dsstox_gsid_45191 dsstox_rid_80738 duractin einecs 266-332-5 EPITOPE ID:127515 ergan esofex ezopta fendibina gastrial gastridina gastrolav gastrosedol HE061122 HE377006 HMS1921L07 HMS2092H15 HMS501F22 hsdb 3925 I09-0405 IDI1_000440 istomar J10378 KB-80331 KS-5230 kuracid L000504 label lake logast logat LOPAC0_001073 lopac-r-101 LS-67645 mauran microtid Midaven mideran n (2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-n'-methyl-2-nitro-1,1-ethenediamine n-(2-((5-((dimethylamino)methyl)furfuryl)thio)ethyl)-n'-methyl-2-nitro-1,1-ethenediamine n-[(e)-1-(methylamino)-2-nitroethenyl]-2-[[[2-[(dimethylamino)methyl]-5-furanyl]methyl]thio]ethanamine n-[2-[[5-[(dimethylamino)methyl]furfuryl]thio]ethyl]-n'-methyl-2-nitro-1,1-ethenediamine n-[2-[[5-[(dimethylamino)methyl]furfuryl]thio]ethyl]-n'-methyl-2-nitro-1,1-ethylenediamine n1'-[2-[[5-[(dimethylamino)methyl]-2-furanyl]methylthio]ethyl]-n1-methyl-2-nitroethene-1,1-diamine NCGC00015876-01 NCGC00015876-02 NCGC00015876-03 NCGC00015876-04 NCGC00015876-05 NCGC00015876-06 NCGC00015876-07 NCGC00015876-08 NCGC00015876-09 NCGC00015876-11 NCGC00018108-01 NCGC00018108-02 NCGC00018108-03 NCGC00024387-02 NCGC00094913-01 NCGC00094913-02 NCGC00094913-03 NCGC00094913-04 NCGC00094913-05 NCGC00256269-01 neugal noktome normon novo-radinine nsc-757851 nu-ranit pep-rani PRESTWICK2_000201 ptinolin quadrin quantor quicran radin radinat ran ran h2 ran lich randin rani 2 rani abz rani-basf raniben raniberl raniberta ranibloc ranic ranicux ranidil ranidin ranidine ranidura ranifur ranigasan ranigast ranigen ranilonga ranimerck ranin rani-nerton raniogas raniplex rani-puren rani-q ranisan rani-sanorania ranisen ranitab raniter ranitic ranitidin ranitidin 1a pharma ranitidin al ranitidin arcana ranitidin atid ranitidin awd ranitidin basics ranitidin duncan ranitidin dyna ranitidin helvepharm ranitidin heumann ranitidin hexal ranitidin merck ranitidin millet ranitidin nm ranitidin normon ranitidin pb ranitidin stada ranitidin von ct ranitidina ranitidina [inn-spanish] ranitidina predilu grif ranitidina tamarang ranitidin-cophar ranitidine (form i and form ii) ranitidine (tn) ranitidine (usan/inn) ranitidine [usan:ban:inn] ranitidine base ranitidine hcl ranitidine.hcl ranitidinehydrochloride ranitidin-isis ranitidin-ratiopharm ranitidinum ranitidinum [inn-latin] ranitiget ranitin ranitine ranobel rantacid rantidine ranuber ratic raticina regalil renatac rnd rozon rubiulcer sampep santanol SC-45877 serviradine sostril SPECTRUM1501151 SPECTRUM5_001189 sr-01000075288 SR-01000075288-3 ST050299 STK619092 tanidina taural tocris-1967 toriol tox21_110250 ulcecur ulceranin ulcex ulcirex ulcodin ulcolind rani ul-pep ulsaven urantac verlost vesyca viserul vizerul VMXUWOKSQNHOCA-UKTHLTGXSA-N weichilin weidos xanidine zandid zantab zantac zantac (tn) zantac 150 zantac 75 zantac in plastic container zantadin zantarac zantic zenetac ZINC1530728

1.2 Inchi
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+
1.3 InChkey
VMXUWOKSQNHOCA-UKTHLTGXSA-N
1.4 Canonical Smiles
CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
1.5 Isomers Smiles
CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C.Cl
2. 3D Conformer
3. Properties
3.1 Appearance
White powder
3.2 Density
1.184
3.3 Melting Point
69-70℃
3.4 Boiling Point
437.1 °C at 760 mmHg
3.5 Refractive Index
1.558
3.6 Flash Point
437.1 °C at 760 mmHg
3.7 Solubility
24.7 mg/mL in water
3.8 Color/Form
tan
3.9 Other physical and chemical properties
Solid
3.10 Stability
No data.
3.10 Stability
3.11 HS Code
2932999099
3.12 Storage temp
Ranitidine hydrochloride tablets or solution should be stored in a dry place at 15-30C in tight, light-resistant containers.
4. Safety and Handling
4.1 Safety Statements
S22;S24/25
4.2 Safety

Safety Statements: 22-24/25?
S22: Do not breathe dust
S24/25: Avoid contact with skin and eyes
WGK Germany: 2
RTECS: KM6557000

4.3 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
man TDLo oral 4286ug/kg/2D- (4.286mg/kg) BEHAVIORAL: REGIDITY

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP
American Journal of Emergency Medicine. Vol. 17, Pg. 258, 1999.
man TDLo oral 60mg/kg/14D-I (60mg/kg) LIVER: "JAUNDICE, CHOLESTATIC"

LIVER: LIVER FUNCTION TESTS IMPAIRED

SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"
American Journal of Gastroenterology. Vol. 93, Pg. 822, 1998.
mouse LD50 intramuscular 280mg/kg (280mg/kg) ? United States Patent Document. Vol. #4613602,
mouse LD50 intravenous 80mg/kg (80mg/kg) ? United States Patent Document. Vol. #4613602,
mouse LD50 oral 884mg/kg (884mg/kg) ? European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 25, Pg. 749, 1990.
rat LD50 intramuscular 2018mg/kg (2018mg/kg) ? United States Patent Document. Vol. #4613602,
rat LD50 intravenous 93mg/kg (93mg/kg) ? United States Patent Document. Vol. #4613602,
rat LD50 oral > 5gm/kg (5000mg/kg) ? United States Patent Document. Vol. #4613602,
women TDLo oral 12mg/kg/2D-I (12mg/kg) KIDNEY, URETER, AND BLADDER: INTERSTITIAL NEPHRITIS

BLOOD: OTHER CHANGES

SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER TOPICAL EXPOSURE"
American Journal of Emergency Medicine. Vol. 12, Pg. 67, 1994.

4.4 Specification

?Ranitidine?(CAS NO.66357-35-5) is also called as 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro- ;?MeSH Heading ;?Ranitidine ; Ranitidine [USAN:INN:BAN] ; 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro- ; Achedos ; Acidex ; Atural ; Axoban ; Coralen ; Curan ; Duractin ; Ezopta ; Gastrial ; Gastrosedol ; Istomar ; Logast ; Major ranitidine ; Mauran ; Microtid ; N-(2-((5-((Dimethylamino)methyl)furfuryl)thio)ethyl)-N'-methyl-2-nitro-1,1-ethenediamine ; Ptinolin ; Quantor ; Quicran ; RND ; Radinat ; Randin ; Ranidine ; Ranin ; Raniogas?; Ranisen ; Raniter ; Ranitidina ; Ranitidina [INN-Spanish] ; Ranitidinum [INN-Latin] ; Ranitiget ; Rantacid ; Ratic ; Raticina ; Sampep ; Taural ; Ul-Pep ; Ulceranin ; Urantac ; Verlost ; Vesyca ; Vizerul ; Weichilin ; Weidos ; Xanidine ; Zantab ; Zantadin .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Skin sensitization, Category 1

Eye irritation, Category 2

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Precursor and Product
9. Computational chemical data
  • Molecular Weight:314.404g/mol
  • Molecular Formula:C13H22N4O3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.3
  • Exact Mass:314.141
  • Monoisotopic Mass:314.141
  • Complexity:347
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:112A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzsABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQUAAAACATF0ASzBIPQREiJ AKBWQwCCCAAkIhAIiIGODMiOJjKktTuHGSjs0BM4qYeYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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