Phenolphthalein monophosphate bis(cyclohexylammonium) salt

C₂₆H₂₈NO₇PCAS 14815-59-9497.48 g/mol

Open in Covalent MOL file

Ester Lactone Phenol Phosphate Primary amine

Properties

Molecular formula: C₂₆H₂₈NO₇P
Molar mass: 497.48 g/mol
Exact mass: 497.1603 Da
logP: 4.60Crippen estimate
Polar surface area: 139.3 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

14815-59-9

SMILES

NC1CCCCC1.O=C1OC(c2ccc(O)cc2)(c2ccc(OP(=O)(O)O)cc2)c2ccccc21

InChIKey

STNSWFKTHDXJJO-UHFFFAOYSA-N

InChI

InChI=1S/C20H15O7P.C6H13N/c21-15-9-5-13(6-10-15)20(18-4-2-1-3-17(18)19(22)26-20)14-7-11-16(12-8-14)27-28(23,24)25;7-6-4-2-1-3-5-6/h1-12,21H,(H2,23,24,25);6H,1-5,7H2

Weigh it out

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

Names and synonyms

3 names

1(3H)-Isobenzofuranone, 3-(4-hydroxyphenyl)-3-[4-(phosphonooxy)phenyl]-, compd. with cyclohexanamine (1:2)
Phenolphthalein, mono(dihydrogen phosphate), compd. with cyclohexylamine (1:2)
Cyclohexylamine, compd. with phenolphthalein mono(dihydrogen phosphate) (2:1)

Work with Phenolphthalein monophosphate bis(cyclohexylammonium) 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.

Cyclohexylamine108-91-8Free base Cyclohexylammonium bromide26227-54-3Salt Cyclohexylamine hydrochloride4998-76-9Salt 2-(Phosphonooxy)acrylic acid compound with cyclohexylamine (1:3)35556-70-8Salt Cyclohexylammonium phosphoenolpyruvate10526-80-4Salt Beta-nadph tetra(cyclohexylammonium) salt100929-71-3Salt Phosphoric acid, mono(4-nitrophenyl) ester, compd. with cyclohexanamine (1:2)52483-84-8Salt X-Gluc114162-64-0Salt 5-Bromo-6-chloro-3-indolyl-D-glucuronide cyclohexylammonium salt144110-43-0Salt Dansyl-dl-aspartic acid di(cyclohexylamm102783-64-2Salt L-Alanine, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-, compd. with cyclohexanamine (1:1)53332-27-7Salt L-Ornithine, N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with cyclohexanamine (1:1)80745-09-1Salt

Similar compounds

Phenolphthalein diphosphate2090-82-670 % similar Phenolphthalein77-09-857 % similar 1(3H)-Isobenzofuranone, 3,3-bis[4-(phosphonooxy)phenyl]-, sodium salt (1:4)68807-90-948 % similar Fluorescein2321-07-541 % similar O-Cresolphthalein596-27-040 % similar Tetrabromophenolphthalein76-62-039 % similar Phospho-L-tyrosine21820-51-937 % similar Alpha-Naphtholphthalein596-01-036 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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