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N4-benzyl-6-chloropyrimidine-4,5-diamine structure
N4-benzyl-6-chloropyrimidine-4,5-diamine structure

N4-benzyl-6-chloropyrimidine-4,5-diamine

Iupac Name:4-N-benzyl-6-chloropyrimidine-4,5-diamine
CAS No.:15948-97-7
Molecular Weight:234.687
Modify Date.:2021-08-10
1. Names and Identifiers
1.1 Name
N4-benzyl-6-chloropyrimidine-4,5-diamine
1.2 Synonyms

4,5-Pyrimidinediamine, 6-chloro-N4-(phenylmethyl)- 6-CHLORO-N4-(PHENYLMETHYL)-4,5-PYRIMIDINEDIAMINE N4-benzyl-6-chloropyrimidine-4,5-diamine

1.3 CAS No.
15948-97-7
1.4 CID
258596
1.5 Molecular Formula
C11H11ClN4 (isomer)
1.6 Inchi
InChI=1S/C11H11ClN4/c12-10-9(13)11(16-7-15-10)14-6-8-4-2-1-3-5-8/h1-5,7H,6,13H2,(H,14,15,16)
1.7 InChkey
PXAHAMMJAMIFCL-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)CNC2=C(C(=NC=N2)Cl)N
1.9 Isomers Smiles
C1=CC=C(C=C1)CNC2=C(C(=NC=N2)Cl)N
2. Properties
3.1 Density
1.378
3.1 Boiling point
415.9°Cat760mmHg
3.1 Refractive index
1.697
3.1 Flash Point
205.3°C
3.1 Vapour pressure
3.97E-07mmHg at 25°C
3.1 Precise Quality
234.06700
3.1 PSA
63.83000
3.1 logP
2.97850
3.1 pKa
2.59±0.10(Predicted)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Precursor and Product
6. Computational chemical data
  • Molecular Weight:234.687g/mol
  • Molecular Formula:C11H11ClN4
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.3
  • Exact Mass:234.0672241
  • Monoisotopic Mass:234.0672241
  • Complexity:208
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:63.8
  • Heavy Atom Count:16
  • 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
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N4-benzyl-6-chloropyrimidine-4,5-diamine
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2017/11/23
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