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118288-08-7 structure

Lafutidine

Iupac Name:2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]acetamide
CAS No.:118288-08-7
EINECS(EC#): 601-513-8
Molecular Weight:431.54836
Molecular Formula:C22H29N3O4S (isomer)
1. Names and Identifiers
1.1 Synonyms

(+-)-2-(Furfurylsulfinyl)-N-((Z)-4-((4-(piperidinomethyl)-2-pyridyl)oxy)-2-butenyl) acetamide (+-)-2-(furfurylsulfinyl)-n-(4-(4-(piperidinomethyl)-2-pyridyl)oxy-(z)-2-but (+-)-2-(Furfurylsulfinyl)-N-(4-(4-(piperidinomethyl)-2-pyridyl)oxy-(Z)-2-butenyl)acetamide (+)-2-(Furfurylsulfinyl)-N-[(Z)-4-[[4-(piperidinomethyl)-2-pyridyl]oxy]-2-butenyl]acetamide (+)-Lafutidine (+/-)-2-(Furfurylsulfinyl)-N-((Z)-4-((4-(piperidinomethyl)-2-pyridyl)oxy)-2-butenyl) acetamide (Z)-2-((FURAN-2-YLMETHYL)SULFINYL)-N-(4-((4-(PIPERIDIN-1-YLMETHYL)PYRIDIN-2-YL)OXY)BUT-2-EN-1-YL)ACETAMIDE (z)-inyl)oxy)-2-butenyl) 118288-08-7 206449-93-6 288L087 AB0013194 AB01565815_02 AC-23354 Acetamide, 2-((2-furanylmethyl)sulfinyl)-N-(4-((4-(1-piperidinylmethyl)-2-pyridinyl)oxy)-2-butenyl)-, (Z)- acetamide,2-((2-furanylmethyl)sulfinyl)-n-(4-((4-(1-piperidinylmethyl)-2-pyrid Acetamide,2-[(2-furanylmethyl)sulfinyl]-N-[(2Z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-butenyl]-,(+)- (9CI) Acetamide,2-[(2-furanylmethyl)sulfinyl]-N-[4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-butenyl]-,(Z)-(+)- ACT06288 AKOS005146275 C22H29N3O4S CAS-118288-08-7 CCG-269024 CHEBI:31759 CHEMBL1742461 CS-1992 D01131 DB12770 DSSTox_CID_26434 DSSTox_GSID_46434 DSSTox_RID_81611 DTXSID0046434 enyl)acetamide F0001-2391 FRG 8813 frg-8813 H692 HY-B0160 J-521629 L001355 Laftidine LAFUTIDINE Lafutidine (JP17/INN) Lafutidine [INN] Lafutidine [JAN] Lafutidine [MART.] Lafutidine [WHO-DD] LAFUTIDINE(SUBJECTTOPATENTFREE) Lafutidine, (+/-)- Lafutidine, >=98% (HPLC) LS-9648 MLS006011259 n-(4-(4-piperidinylmethyl)pyridyl-2-oxy)butenyl-2-(furfurylsulfinyl)acetamide NCGC00164550-01 NCGC00263530-01 Protecadin Protecadin (TN) Q582556 rac Lafutidine s2065 SCHEMBL362540 SMR002529578 Stogar SW219706-1 Tox21_112179 Tox21_112179_1

1.2 Inchi
InChI=1/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-
1.3 InChkey
KMZQAVXSMUKBPD-DJWKRKHSSA-N
1.4 Canonical Smiles
C1CCN(CC1)CC2=CC(=NC=C2)OCC=CCNC(=O)CS(=O)CC3=CC=CO3
1.5 Isomers Smiles
C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC(=O)CS(=O)CC3=CC=CO3
2. 3D Conformer
3. Properties
3.1 Appearance
Yellowish white crystalline powder
3.2 Density
1.252
3.3 Melting Point
92.7-94.9°
3.4 Boiling Point
704.2 °C at 760 mmHg
3.5 Vapour
1.12E-19mmHg at 25°C
3.6 Refractive Index
1.598
3.7 Flash Point
379.7 °C
3.8 HS Code
29349990
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Safety Statements
24/25
4.3 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD oral > 400mg/kg (400mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

GASTROINTESTINAL: NAUSEA OR VOMITING
Oyo Yakuri. Pharmacometrics. Vol. 50, Pg. 417, 1995.
mouse LD50 intravenous 47900ug/kg (47.9mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Oyo Yakuri. Pharmacometrics. Vol. 50, Pg. 143, 1995.
mouse LD50 oral 1034mg/kg (1034mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Oyo Yakuri. Pharmacometrics. Vol. 50, Pg. 143, 1995.
rat LD50 intravenous 84mg/kg (84mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Oyo Yakuri. Pharmacometrics. Vol. 50, Pg. 143, 1995.
rat LD50 oral 1248mg/kg (1248mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS
Oyo Yakuri. Pharmacometrics. Vol. 50, Pg. 143, 1995.

4.4 Specification

?Lafutidine , its cas register number is 118288-08-7. It also can be called?Lafutidine [INN]?; (+-)-2-(Furfurylsulfinyl)-N-((Z)-4-((4-(piperidinomethyl)-2-pyridyl)oxy)-2-butenyl) acetamide ; (+-)-2-(Furfurylsulfinyl)-N-(4-(4-(piperidinomethyl)-2-pyridyl)oxy-(Z)-2-butenyl)acetamide ; N-(4-(4-Piperidinylmethyl)pyridyl-2-oxy)butenyl-2-(furfurylsulfinyl)acetamide ; Acetamide, 2-((2-furanylmethyl)sulfinyl)-N-(4-((4-(1-piperidinylmethyl)-2-pyridinyl)oxy)-2-butenyl)-, (Z)- .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

8. Precursor and Product
9. Computational chemical data
  • Molecular Weight:431.54836g/mol
  • Molecular Formula:C22H29N3O4S
  • Exact Mass:431.187877
  • Monoisotopic Mass:431.187877
  • Complexity:569
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:104
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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