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Home> Encyclopedia > Hot Product Listed 5   > 5,6-Quinolinediamine,N6-methyl-
1187386-42-0 structure

5,6-Quinolinediamine,N6-methyl-

Iupac Name:2-[(5-bromopyrimidin-2-yl)amino]ethanol
CAS No.:1187386-42-0
Molecular Weight:218.054
Molecular Formula:C62H90N16O15 (isomer)
Names and Identifiers
Synonyms

5-Amino-6-(methylamino)quinoline N6-Methyl-5,6-quinolinediamine Quinoline,5-amino-6-(methylamino)- (8CI)

Inchi
InChI=1S/C6H8BrN3O/c7-5-3-9-6(10-4-5)8-1-2-11/h3-4,11H,1-2H2,(H,8,9,10)
InChkey
ZOWWENNIWOWMQL-UHFFFAOYSA-N
Canonical Smiles
C1=C(C=NC(=N1)NCCO)Br
Properties
Appearance
Brown Solid
Density
2.34
Flash Point
346.2°C
HS Code
2933599090
Safety and Handling
Specification

The cas register number of 5-Amino-6-(methylamino)quinoline is 14204-98-9. It also can be called as 5,6-Quinolinediamine,N6-methyl- and the IUPAC Name about this chemical is 6-N-methylquinoline-5,6-diamine. It belongs to the following product categories, such as Aromatics Compounds, Aromatics, Mutagenesis Research Chemicals and so on.

Physical properties about 5-Amino-6-(methylamino)quinoline are: (1)ACD/LogP: 0.62; (2)#H bond acceptors: 3; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 2; (5)Polar Surface Area: 19.37Å2; (6)Index of Refraction: 1.743; (7)Molar Refractivity: 56.03 cm3; (8)Molar Volume: 138.5 cm3; (9)Polarizability: 22.21x10-24cm3; (10)Surface Tension: 62.8 dyne/cm; (11)Enthalpy of Vaporization: 61.93 kJ/mol; (12)Boiling Point: 372.2 °C at 760 mmHg; (13)Vapour Pressure: 9.81E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1cccc2c(c(ccc12)NC)N
(2)InChI: InChI=1/C10H11N3/c1-12-9-5-4-8-7(10(9)11)3-2-6-13-8/h2-6,12H,11H2,1H3
(3)InChIKey: VKTBLHRTAVWXIJ-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C10H11N3/c1-12-9-5-4-8-7(10(9)11)3-2-6-13-8/h2-6,12H,11H2,1H3
(5)Std. InChIKey: VKTBLHRTAVWXIJ-UHFFFAOYSA-N

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

Computational chemical data
  • Molecular Weight:218.054g/mol
  • Molecular Formula:C62H90N16O15
  • Compound Is Canonicalized:True
  • Exact Mass:216.985
  • Monoisotopic Mass:216.985
  • Complexity:106
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:58A^2
  • Heavy Atom Count:11
  • 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: AAADccBjIAAAEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgBQCAABqADhkgYtkJbIEgCg ABBnZACAgCkRAKABUKAoRBCCGIBASUAEBAgIEAJQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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