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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