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6-chloro-4-n-(2-chloro-4-fluorophenyl)pyrimidine-4,5-diamine structure
6-chloro-4-n-(2-chloro-4-fluorophenyl)pyrimidine-4,5-diamine structure

6-chloro-4-n-(2-chloro-4-fluorophenyl)pyrimidine-4,5-diamine

Iupac Name:1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CAS No.: 70458-96-7
Molecular Weight:319.330823
Modify Date.: 2022-03-05 06:07
1. Names and Identifiers
1.1 Name
6-chloro-4-n-(2-chloro-4-fluorophenyl)pyrimidine-4,5-diamine
1.2 CAS No.
70458-96-7
1.3 CID
4539
1.4 Molecular Formula
C17H11N3O2 (isomer)
1.5 Inchi
InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
1.6 InChkey
OGJPXUAPXNRGGI-UHFFFAOYSA-N
1.7 Canonical Smiles
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
1.8 Isomers Smiles
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
2. Properties
3.1 Melting point
220℃
3.1 Refractive index
1.595
3.1 Precise Quality
319.13300
3.1 PSA
74.57000
3.1 logP
1.66210
3. Safety and Handling
4.1 Risk Statements
R20/21/22
4.1 Safety Statements
26-37/39
4.1 Hazard Class
IRRITANT
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
VB2005000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 319.330823g/mol
  • Molecular Formula: C17H11N3O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 319.13321961
  • Monoisotopic Mass: 319.13321961
  • Complexity: 519
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 72.9
  • Heavy Atom Count: 23
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHwAQCAAADAzBmAwyyIPAAgCIAqTWSACCAAAlAgAAiIEIZMgIZD7I1NGUYYhksADI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==
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