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135-11-5 molecular structure
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4-[(4-aminophenyl)amino]-3-nitrobenzene-1-sulfonic acid

ChemBase ID: 798635
Molecular Formular: C12H11N3O5S
Molecular Mass: 309.29784
Monoisotopic Mass: 309.04194147
SMILES and InChIs

SMILES:
c1(cc(c(cc1)Nc1ccc(cc1)N)[N+](=O)[O-])S(=O)(=O)O
Canonical SMILES:
Nc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)O
InChI:
InChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(21(18,19)20)7-12(11)15(16)17/h1-7,14H,13H2,(H,18,19,20)
InChIKey:
IQXPRPSTZKBYER-UHFFFAOYSA-N

Cite this record

CBID:798635 http://www.chembase.cn/molecule-798635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-aminophenyl)amino]-3-nitrobenzene-1-sulfonic acid
IUPAC Traditional name
4-[(4-aminophenyl)amino]-3-nitrobenzenesulfonic acid
Synonyms
4-(4-aminoanilino)-3-nitrobenzenesulphonic acid
CAS Number
135-11-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11789 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11789 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.3735015  H Acceptors
H Donor LogD (pH = 5.5) 2.0286539 
LogD (pH = 7.4) 0.7638013  Log P 2.7835517 
Molar Refractivity 76.1876 cm3 Polarizability 28.770386 Å3
Polar Surface Area 135.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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