CAS 923289-21-8 2-(4-Isopropylthiazol-2-YL)-7-methoxy-8-methylquinolin-4-OL (HCID 178487692)

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Basic information

CAS: 923289-21-8
Standard SMILES: COc1ccc2c(O)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIKey: LPPRPUJPNUYIKH-UHFFFAOYSA-N
Molecular formula: C17H18N2O2S
Average molar mass: 314.4 g/mol
Monoisotopic mass: 314.10889899

Names & identifiers

Preferred name: 2-(4-Isopropylthiazol-2-YL)-7-methoxy-8-methylquinolin-4-OL
IUPAC: 7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
English name: 4-Quinolinol, 7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-
Molecular formula: C17H18N2O2S
Molecular weight: 314.4

Names & synonyms

923289-21-82-(4-ISOPROPYLTHIAZOL-2-YL)-7-METHOXY-8-METHYLQUINOLIN-4-OL4-Quinolinol, 7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-oneMFCD110422874-Hydroxy-2-(4-isopropyl-2-thiazolyl)-7-methoxy-8-methylquinoline4-Quinolinol,7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-2-(4-Isopropyl-thiazol-2-yl)-7-methoxy-8-methyl-quinolin-4-olSCHEMBL3136932-(4-Isopropylthiazol-2-yl)SCHEMBL2381992DTXSID10693886

Show more names

Simeprevir Quinoline Impurity-7-methoxy-8-methylquinolin-4-ol7-Methoxy-8-Methyl-2-[4-(1-Methylethyl)-2-thiazolyl]-2-(2-isopropylthiazol-4-yl)-7-methoxy-8-methylquinolin-4-ol2-(4-Isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylchinolin-4-ol2-(4-Isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-quinolinol

LPPRPUJPNUYIKH-UHFFFAOYSA-NCS-B00142-(4-isopropylthiazol-2-yl)-7-methoxy-8-methyl-1H-quinolin-4-one4-hydroxy-2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinoline7-Methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinolFD71188-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]-7-(methyloxy)-4-quinolinolAKOS015904550

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 79.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 22
Formal charge: 0
Complexity: 466

Physicochemical properties

Melting point: 169 · 169-173 °C
Boiling point: 518 · 518.0±60.0 °C(Predicted)
Density: 1.24 · 1.240
storage temp.: 2 · 2-8°C
pka: 7.96 · 7.96±0.61(Predicted)
Appearance: Light brown to brown Solid
InChI: InChI=1S/C17H18N2O2S/c1-9(2)13-8-22-17(19-13)12-7-14(20)11-5-6-15(21-4)10(3)16(11)18-12/h5-9H,1-4H3,(H,18,20)
InChIKey: LPPRPUJPNUYIKH-UHFFFAOYSA-N
SMILES: N1C2C(=CC=C(OC)C=2C)C(O)=CC=1C1=NC(C(C)C)=CS1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338