chempirical

Reactive blue 4

C23H14Cl2N6O8S2CAS 13324-20-4637.42 g/mol

Open in Covalent MOL file
NH2SOOOHNHSOOOHNNClNClNHOO
Aryl halideKetonePrimary amineSecondary amineSulfonic acid

Properties

Molecular formula
C23H14Cl2N6O8S2
Molar mass
637.42 g/mol
Exact mass
635.9692 Da
logP
2.94Crippen estimate
Polar surface area
234.9 Ų
H-bond donors / acceptors
5 / 11
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
13324-20-4
SMILES
Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(N=c3nc(Cl)nc(Cl)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey
RTLULCVBFCRQKI-UHFFFAOYSA-N
InChI
InChI=1S/C23H14Cl2N6O8S2/c24-21-29-22(25)31-23(30-21)28-12-7-9(5-6-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

28 names · show all
  • 2-Anthracenesulfonic acid, 1-amino-4-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-
  • 2-Anthracenesulfonic acid, 1-amino-4-[3-[(4,6-dichloro-s-triazin-2-yl)amino]-4-sulfoanilino]-9,10-dihydro-9,10-dioxo-
  • 2-Anthraquinonesulfonic acid, 1-amino-4-[3-[(4,6-dichloro-s-triazin-2-yl)amino]-4-sulfoanilino]-
  • 1-Amino-4-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid
  • C.I. Reactive blue 4
  • Procion brilliant blue RS
  • Procion brilliant blue MR
  • Procion blue MX-R
  • Procion brilliant blue MX-R
  • Mikacion brilliant blue RS
  • Ostazin brilliant blue S-R
  • Orbaktiv brilliant blue M-R
  • Helaktyn blue FR
  • Helaktyn pure blue F-R
  • Ostazin blue S-R
  • Sigma reactive blue 4
  • Procion blue 11X-R
  • C.I. 61205
  • Procion blue MR
  • Reactive brilliant blue X-BR
  • Reactive blue MR
  • NSC 364368
  • Reactive blue X-BR
  • Reactive brilliant blue X-BR 140%
  • Brilliant blue X-BR 140
  • Reactive blue MXR
  • Intracron blue C-R
  • Reactive blue no. 4

Work with Reactive blue 4

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Amino-4-bromo-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid116-81-444 % similar Acid blue 256408-78-242 % similar Acid blue 406424-85-742 % similar Anilazine101-05-339 % similar Remazol brilliant blue R2580-78-137 % similar 9,10-Dihydro-9,10-dioxo-1-anthracenesulfonic acid82-49-535 % similar Acid blue 624368-56-334 % similar Acid blue 26062168-86-933 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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