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6-chloro-1-methyl-4-(phenylsulfanyl)-3,4-dihydroquinolin-2(1H)-one structure
6-chloro-1-methyl-4-(phenylsulfanyl)-3,4-dihydroquinolin-2(1H)-one structure

6-chloro-1-methyl-4-(phenylsulfanyl)-3,4-dihydroquinolin-2(1H)-one

Iupac Name:5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CAS No.:131-48-6
Molecular Weight:309.27000
1. Names and Identifiers
1.1 Name
6-chloro-1-methyl-4-(phenylsulfanyl)-3,4-dihydroquinolin-2(1H)-one
1.2 Synonyms

6-chloro-1-methyl-4-(phenylsulfanyl)-3,4-dihydroquinolin-2-one 6-chloro-1-methyl-4-(phenylthio)-3,4-dihydro-2(1h)-quinolinone 6-chloro-1-methyl-4-phenylsulfanyl-3,4-dihydroquinolin-2-one AC1L6YWM AKOS030558286 CTK5C4441 HE210252 nsc 298365 nsc298365

1.3 CAS No.
131-48-6
1.4 CID
906
1.5 Molecular Formula
C8H14N4S (isomer)
1.6 Inchi
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)
1.7 InChkey
SQVRNKJHWKZAKO-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
1.9 Isomers Smiles
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
2. Properties
3.1 Melting point
184-186°C (dec.)(lit.)
3.1 Refractive index
-32 ° (C=1, H2O)
3.1 Vapour pressure
5.5E-30mmHg at 25°C
3.1 Precise Quality
309.10600
3.1 PSA
176.78000
3.1 logP
-3.48090
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S22-S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:309.27000g/mol
  • Molecular Formula:C8H14N4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:_3.5
  • Exact Mass:309.10598118
  • Monoisotopic Mass:309.10598118
  • Complexity:403
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:177
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:6
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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