Reactive blue 4

C₂₃H₁₄Cl₂N₆O₈S₂CAS 13324-20-4637.42 g/mol

Open in Covalent MOL file

Aryl halide Ketone Primary amine Secondary amine Sulfonic 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 Å²
H-bond donors / acceptors: 5 / 11
Rotatable bonds: 5

Hazards

Warning

H319 Causes serious eye irritation100% of notifiers

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)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 11.50 (br s, 1H), 7.96 (dd, J = 7.7, 1.6 Hz, 1H), 7.96 (dd, J = 7.7, 1.6 Hz, 1H), 7.75 (s, 1H), 7.72 (d, J = 7.7 Hz, 1H), 7.71 (m, J = 7.7, 1.6 Hz, 1H), 7.71 (m, J = 7.7, 1.6 Hz, 1H), 6.61 (m, J = 1.6 Hz, 1H), 6.60 (m, J = 7.7, 1.6 Hz, 1H), 3.60 (br s, 2H), 3.60 (br s, 1H), 1.20 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 196.7, 196.7, 162.0, 162.0, 157.5, 151.4, 148.8, 139.3, 139.3, 139.0, 135.1, 134.5, 131.8, 131.8, 131.5, 129.7, 129.7, 128.5, 127.5, 125.6, 120.5, 116.0, 110.9.

[M + H]+

[M + H]+ Calcd for C23H15Cl2N6O8S2 636.9764

[M + Na]+

[M + Na]+ Calcd for C23H14Cl2N6NaO8S2 658.9584

[M − H]−

[M − H]− Calcd for C23H13Cl2N6O8S2 634.9619

Elemental analysis

Anal. Calcd for C23H14Cl2N6O8S2: C, 43.34; H, 2.21; N, 13.18; S, 10.06.

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 9,10-Dihydro-1,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid145-48-233 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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