5-Bromo-4-chloro-3-indolyl phosphate p-toluidine salt

C₁₅H₁₅BrClN₂O₄PCAS 6578-06-9433.62 g/mol

Open in Covalent MOL file

Aryl halide Phosphate Primary amine

Properties

Molecular formula: C₁₅H₁₅BrClN₂O₄P
Molar mass: 433.62 g/mol
Exact mass: 431.9641 Da
Melting point: 194–195 °C
logP: 4.63Crippen estimate
Polar surface area: 108.6 Å²
H-bond donors / acceptors: 4 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed52.2% of notifiers
H312 Harmful in contact with skin56.5% of notifiers
H315 Causes skin irritation34.8% of notifiers
H319 Causes serious eye irritation39.1% of notifiers
H332 Harmful if inhaled52.2% of notifiers
H335 May cause respiratory irritation34.8% of notifiers

Aggregated from 23 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

6578-06-9

SMILES

Cc1ccc(N)cc1.O=P(O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12

InChIKey

QEIFSLUFHRCVQL-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrClNO4P.C7H9N/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3

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

Names and synonyms

8 names

5-Bromo-4-chloro-3-indolyl phosphate, p-toluidine salt
1H-Indol-3-ol, 5-bromo-4-chloro-, 3-(dihydrogen phosphate), compd. with 4-methylbenzenamine (1:1)
Indol-3-ol, 5-bromo-4-chloro-, dihydrogen phosphate (ester), compd. with p-toluidine (1:1)
1H-Indol-3-ol, 5-bromo-4-chloro-, dihydrogen phosphate (ester), compd. with 4-methylbenzenamine (1:1)
Indol-3-ol, 5-bromo-4-chloro-, dihydrogen phosphate, compd. with p-toluidine
p-Toluidine, compd. with 5-bromo-4-chloroindol-3-ol dihydrogen phosphate (ester) (1:1)
Benzenamine, 4-methyl-, compd. with 5-bromo-4-chloro-1H-indol-3-yl dihydrogen phosphate (1:1)
5-Bromo-4-chloro-3-indolol phosphate mono-p-toluidine salt

Work with 5-Bromo-4-chloro-3-indolyl phosphate p-toluidine salt

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-Methylaniline106-49-0Free base 4-Methylaniline hydrochloride540-23-8Salt Magenta phosphate6769-80-8Salt 5-Bromo-4-chloro-3-indolyl phosphate disodium salt102185-33-1Salt

Similar compounds

5-Bromo-4-chloro-3-indolyl acetate3252-36-647 % similar X-Alpha-Gal107021-38-539 % similar 5-Bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside108789-36-239 % similar 5-Bromo-4-chloro-3-indolyl beta-D-glucopyranoside15548-60-439 % similar X-Gal7240-90-639 % similar Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1)129541-41-938 % similar Psilocybin520-52-537 % similar X-Gluc114162-64-037 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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