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90098-04-7 structure

Rebamipide

Iupac Name:2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
CAS No.:90098-04-7
Molecular Weight:370.7864
Molecular Formula:C19H15ClN2O4 (isomer)
1. Names and Identifiers
1.1 Synonyms

(+-)-1,2-Dihydro-alpha-((4-chlorobenzoyl)amino)-2-oxo-4-quinolinepropanoic acid (+-)-2-(4-Chlorobenzoylamino)-3-(2(1H)-quinolinon-4-yl)propionic acid (+-)-alpha-((4-Chlorobenzoyl)amino)-1,2-dihydro-2-oxo-4-quinolinepropanic acid (+-)-alpha-(p-Chlorobenzamido)-1,2-dihydro-2-oxo-4-quinolinepropionic acid (+/-)-2-(4-CHLOROBENZOYLAMINO)-3-(2(1H)-QUINOLINON-4-YL)-PROPIONIC ACID +-)-2-(4-Chlorobenzoylamino)-3-(2(1H)-quinolinon-4-yl)propionic acid 111911-87-6 111911-87-6 (anhyd.) 111911-88-7 139344-42-6 2-(4-chlorobenzamido)-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid 2-(4-Chlorobenzamido)-3-[2(1H)-quinolinon-4-yl]propionic Acid 2-(4-Chlorobenzoylamino)-3-(1,2-dihydro-2-oxo-4-quinolyl)propionic acid 2-(4-chlorobenzoylamino)-3-(2(1H)-quinolinon-4-yl)propionic acid 2-(4-chloro-benzoylamino)-3-(2-oxo-1,2-dihydro-quinolin-4-yl)-propionic acid 2-(4-chlorobenzoylamino)-3-(2-oxo-1,2-dihydroquinolin-4-yl)propionic acid 2-(4-chlorobenzoylamino)-3-(2-quinolon-4-yl)propionic acid 2-(4-chlorobenzoylamino)-3-[2(1h)-quinolinon-4-yl] propionic acid 2-(4-chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic acid 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid 2-[(4-chlorophenyl)carbonylamino]-3-(2-oxidanylidene-1H-quinolin-4-yl)propanoic acid 2-[(4-chlorophenyl)formamido]-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid 2-[[(4-chlorophenyl)-oxomethyl]amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid 4-Quinolinepropanic acid, alpha-((4-chlorobenzoyl)amino)-1,2-dihydro-2-oxo-, (+-)- 4-Quinolinepropanoic acid, |A-[(4-chlorobenzoyl)amino]-1,2-dihydro-2-oxo- 4-Quinolinepropanoic acid, 1,2-dihydro-alpha-((4-chlorobenzoyl)amino)-2-oxo-, (+-)- 4-Quinolinepropanoic acid, 1,2-dihydro-alpha-((4-chlorobenzoyl)amino)-2-oxo-,(+-)- 4-Quinolinepropanoic acid, a-[(4-chlorobenzoyl)amino]-1,2-dihydro-2-oxo-, (R)- (9CI) 4-Quinolinepropanoic acid, a-[(4-chlorobenzoyl)amino]-1,2-dihydro-2-oxo-, (S)- (9CI) 4-Quinolinepropanoicacid,a-[(4-chlorobenzoyl)amino]-1,2-dihydro-2-oxo- 90098-04-7 911R876 A802443 A843443 AB0073108 AB01275518_02 AB01275518_03 AB01275518-01 AC-6841 AC-7588 AK316145 AKOS005501649 AKOS005721106 alpha-[(4-Chlorobenzoyl)amino]-1,2-dihydro-2-oxo-4-quinolinepropanoic acid hydrate ANW-42341 AOB5606 BBL011328 BCP07230 BRD-A15909516-001-02-5 BRD-A15909516-001-03-3 BSPBio_003559 C19H15ClN2O4 CAS-90098-04-7 CCG-39619 CCRIS 3585 CHEBI:93814 CHEMBL1697771 CR0013 CS-2416 CTK8B3342 D01121 DB11656 DSSTox_CID_25937 DSSTox_GSID_45937 DSSTox_RID_81235 DTXSID8045937 FT-0630971 FT-0655225 GTPL871 HMS1922B20 HMS2090L13 HMS3655L11 HMS3714A15 HY-B0360 KBio3_002880 KS-00000SHL LS-142127 LS-142128 MCULE-3675104222 MFCD11114396 MLS006011883 Mucosta Mucosta (TN) Mucosta hydrate N-[(4-chlorophenyl)carbonyl]-3-(2-hydroxyquinolin-4-yl)alanine N-[(4-chlorophenyl)carbonyl]-3-(2-oxo-1,2-dihydroquinolin-4-yl)alanine NCGC00095161-01 NCGC00095161-02 NCGC00095161-03 NCGC00095161-04 NCGC00095161-05 NS00070485 NSC758955 NSC-758955 OPC 12759 OPC 12759 hydrate OPC-12759 OPC-759 Pharmakon1600-01505310 Pramipide Proamipide Proamipide hydrate Q-201660 Q7301602 QUI103 R0085 Rebamipida Rebamipida [INN-Spanish] rebamipide Rebamipide (JP17/INN) Rebamipide [INN:JAN] rebamipide 111911-87-6 Rebamipide hydrate Rebamipidum Rebamipidum [INN-Latin] s2032 SBI-0207054.P001 SC-15936 SCHEMBL221527 SMR003309276 SPBio_000137 SPECTRUM1505310 Spectrum2_000039 Spectrum3_001959 SR-05000001520 SR-05000001520-1 SR-05000001520-2 SR-05000001520-3 STK577121 STL146407 SW199113-2 Tox21_111460 Tox21_111460_1 VS-02924

1.2 Inchi
InChI=1/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)
1.3 InChkey
ALLWOAVDORUJLA-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl
1.5 Isomers Smiles
C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl
2. Properties
2.1 Density
1.394
2.2 Boiling Point
695°C at 760 mmHg
2.3 Vapour
2.83E-20mmHg at 25°C
2.4 Refractive Index
1.634
2.5 Flash Point
374.1°C
2.6 HS Code
2933790090
3. 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

7. Computational chemical data
  • Molecular Weight:370.7864g/mol
  • Molecular Formula:C19H15ClN2O4
  • Exact Mass:370.072035
  • Monoisotopic Mass:370.072035
  • Complexity:598
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:95.5
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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