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(5-Ethyl-1-hydrogen)-4<<(4-chlorphenyl)amino>methyliden>-3-(ethoxycarbonyl)pent-2-en-1,5-dioat|(5-Ethyl-1-hydrogen)-4{[(4-chlorphenyl)amino]methyliden}-3-(ethoxycarbonyl)pent-2-en-1,5-dioat structure
(5-Ethyl-1-hydrogen)-4<<(4-chlorphenyl)amino>methyliden>-3-(ethoxycarbonyl)pent-2-en-1,5-dioat|(5-Ethyl-1-hydrogen)-4{[(4-chlorphenyl)amino]methyliden}-3-(ethoxycarbonyl)pent-2-en-1,5-dioat structure

(5-Ethyl-1-hydrogen)-4<<(4-chlorphenyl)amino>methyliden>-3-(ethoxycarbonyl)pent-2-en-1,5-dioat|(5-Ethyl-1-hydrogen)-4{[(4-chlorphenyl)amino]methyliden}-3-(ethoxycarbonyl)pent-2-en-1,5-dioat

Iupac Name:(Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate
CAS No.: 75507-68-5
Molecular Weight:420.391643
Modify Date.: 2022-02-11 09:56
1. Names and Identifiers
1.1 Name
(5-Ethyl-1-hydrogen)-4<<(4-chlorphenyl)amino>methyliden>-3-(ethoxycarbonyl)pent-2-en-1,5-dioat|(5-Ethyl-1-hydrogen)-4{[(4-chlorphenyl)amino]methyliden}-3-(ethoxycarbonyl)pent-2-en-1,5-dioat
1.2 CAS No.
75507-68-5
1.3 CID
6435335
1.4 Molecular Formula
C14H22O3S (isomer)
1.5 Inchi
InChI=1S/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
1.6 InChkey
DPYIXBFZUMCMJM-BTJKTKAUSA-N
1.7 Canonical Smiles
CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C(=CC(=O)O)C(=O)O
1.8 Isomers Smiles
CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C(=C\C(=O)O)\C(=O)O
2. Properties
3.1 Melting point
186-188°C
3.1 Precise Quality
420.14500
3.1 PSA
170.59000
3.1 logP
2.71190
3. Safety and Handling
4.1 Safety Statements
22-24/25
4.1 WGK Germany
3
4.1 RTECS
EY8555800
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: 420.391643g/mol
  • Molecular Formula: C14H22O3S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 420.14451256
  • Monoisotopic Mass: 420.14451256
  • Complexity: 469
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 10
  • Topological Polar Surface Area: 164
  • Heavy Atom Count: 30
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADceB7uQAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAQCAAADAjhmg4z+JLIFgCoAibyfACCgCkhEiAJmKA4dNmIZOLAmZGcMAholALI2acQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation