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T6743812 structure
T6743812 structure

T6743812

Iupac Name:4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CAS No.: 71675-85-9
Molecular Weight:369.48
Modify Date.: 2022-07-01 10:21
1. Names and Identifiers
1.1 Name
T6743812
1.2 Synonyms

2-{[(4-cyanophenyl)methyl]sulfanyl}-n-(6-oxo-1-propyl-1,6-dihydropyridin-3-yl)acetamide MCULE-1322677805 MOLPORT-009-091-242 Z749756242 ZINC57144558

1.3 CAS No.
71675-85-9
1.4 CID
2159
1.5 Molecular Formula
C18H19N3O2 (isomer)
1.6 Inchi
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
1.7 InChkey
NTJOBXMMWNYJFB-UHFFFAOYSA-N
1.8 Canonical Smiles
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
1.9 Isomers Smiles
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
2. Properties
3.1 Melting point
124-128oC
3.1 Refractive index
1.545
3.1 Vapour pressure
0.0±1.5 mmHg at 25°C (Predicted)
3.1 Precise Quality
369.17200
3.1 PSA
110.11000
3.1 logP
3.27590
3. Safety and Handling
4.1 Risk Statements
R22
4.1 Safety Statements
S22;S24/25
4.1 WGK Germany
3
4.1 RTECS
CV2308701
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

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: 369.48g/mol
  • Molecular Formula: C18H19N3O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 369.17222752
  • Monoisotopic Mass: 369.17222752
  • Complexity: 549
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 110
  • Heavy Atom Count: 25
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQAAAADCzF2Aayx4PABAqIAiVSUHDCCAAkKhAAiJ0ObMgMZjaktJuUMWhm9hmo6YeY2SGeCIAAggAIAQARAAEEABACAAAAAAAAAA==