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n-{[4-(dimethylamino)-3-fluorophenyl]methyl}-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide structure
n-{[4-(dimethylamino)-3-fluorophenyl]methyl}-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide structure

n-{[4-(dimethylamino)-3-fluorophenyl]methyl}-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

Iupac Name:1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
CAS No.:111406-87-2
Molecular Weight:236.29000
1. Names and Identifiers
1.1 Name
n-{[4-(dimethylamino)-3-fluorophenyl]methyl}-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
1.2 Synonyms

MCULE-9513789098 MOLPORT-019-672-668 Z941418406 ZINC58731487

1.3 CAS No.
111406-87-2
1.4 CID
60490
1.5 Molecular Formula
C17H17N3O3S (isomer)
1.6 Inchi
InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
1.7 InChkey
MWLSOWXNZPKENC-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O
1.9 Isomers Smiles
CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O
2. Properties
3.1 Melting point
157-158°C
3.1 Refractive index
1.704
3.1 Vapour pressure
7.29E-09mmHg at 25°C
3.1 Precise Quality
236.06200
3.1 PSA
94.80000
3.1 logP
3.43250
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
22-36
4.1 Safety Statements
26
4.1 Hazard Declaration
H302-H319
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:236.29000g/mol
  • Molecular Formula:C17H17N3O3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.6
  • Exact Mass:236.06194880
  • Monoisotopic Mass:236.06194880
  • Complexity:275
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:94.8
  • Heavy Atom Count:16
  • 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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