1,4-Benzenediamine, N1-phenyl-, sulfate (2:1)

C12H14N2O4SCAS 4698-29-7282.31 g/mol

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H2NNHOSOOHHO
Primary amineSecondary amine

Properties

Molecular formula
C12H14N2O4S
Molar mass
282.31 g/mol
Exact mass
282.0674 Da
logP
2.36Crippen estimate
Polar surface area
112.7 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
4698-29-7
SMILES
Nc1ccc(Nc2ccccc2)cc1.O=S(=O)(O)O
InChIKey
UVVQMPVXSOIGRJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2.H2O4S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-5(2,3)4/h1-9,14H,13H2;(H2,1,2,3,4)

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Names and synonyms

1 names
  • 1,4-Benzenediamine, N-phenyl-, sulfate (2:1)

Work with 1,4-Benzenediamine, N1-phenyl-, sulfate (2:1)

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-Aminodiphenylamine101-54-2Free base

Similar compounds

4,4'-Diaminodiphenylamine sulfate53760-27-386 % similar Aniline sulfate542-16-569 % similar 1,4-Benzenediamine sulfate16245-77-564 % similar Phenylhydrazine sulfate52033-74-659 % similar p-Aminophenol sulfate63084-98-055 % similar 1,3-Phenylenediamine sulfate541-70-852 % similar 5-Amino-2-(phenylamino)benzenesulfonic acid91-30-551 % similar 1,2-Phenylenediamine sulfate74710-09-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 5-amino-4-cyano-3-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylate58168-20-0 6-Hydroxy-2-naphthimidamide methanesulfonate salt82957-06-0

Elsewhere

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