4,5-Diamino-9,10-dihydro-1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulphonic acid

HCID 80744
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Basic information

CAS
17418-72-3
Standard SMILES
Nc1cc(S(=O)(=O)O)c(O)c2c1C(=O)c1c(N)cc(S(=O)(=O)O)c(O)c1C2=O
InChIKey
WKMGHKXPMKHFLG-UHFFFAOYSA-N
Molecular formula
C14H10N2O10S2
Average molar mass
430.4 g/mol
Monoisotopic mass
429.97768652

Names & identifiers

Preferred name
4,5-Diamino-9,10-dihydro-1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulphonic acid
IUPAC
4,5-diamino-1,8-dihydroxy-9,10-dioxoanthracene-2,7-disulfonic acid
English name
4,5-diamino-9,10-dihydro-1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulphonic acid
Molecular formula
C14H10N2O10S2
Molecular weight
430.37

Names & synonyms

17418-72-34,5-Diamino-9,10-dihydro-1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulphonic acid1,8-dihydroxy-4,5-diaminoanthraquinone-2,7-disulfonic acidWKMGHKXPMKHFLG-UHFFFAOYSA-N4,5-diamino-1,8-dihydroxy-9,10-dioxoanthracene-2,7-disulfonic acidEINECS 241-444-74,5-diamino-1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2,7-disulfonic acid929E2NN6JZSCHEMBL11127906DTXSID701697792,7-Anthracenedisulfonic acid, 4,5-diamino-9,10-dihydro-1,8-dihydroxy-9,10-dioxo-4,5-Diamino-9,10-dihydro-1,8-dihydroxy-9,10-dioxo-2,7-anthracenedisulfonic acid
Show more names
4,5-DIAMINO-9,10-DIHYDRO-1,8-DIHYDROXY-9,10-DIOXOANTHRACENE-2,6-DISULFONIC ACIDNS000257244,5-diamino-1,8-dihydroxyanthraquinone-2,7-disulphonic acid

Database identifiers

CAS
17418-72-3
PubChem CID
80744
DTXSID
DTXSID70169779
UNII
929E2NN6JZ
EC Number
241-444-7
Nikkaji
J287.045B

Properties

Computed structural properties

XLogP
-0.1
Topological polar surface area
252 Ų
Hydrogen bond donors
6
Hydrogen bond acceptors
12
Rotatable bonds
2
Heavy atoms
28

Physicochemical properties

Density
2.088 · 2.088±0.06 g/cm3(Predicted)
pka
-1.67 · -1.67±0.20(Predicted)
FDA UNII
929 E2NN6JZ · 929E2NN6JZ

Related reactions

1 records
New reaction record

Compound notes

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