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120-68-3 molecular structure
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4-[2-(4-amino-3-methylphenyl)diazen-1-yl]-3-methylbenzene-1-sulfonic acid

ChemBase ID: 108466
Molecular Formular: C14H15N3O3S
Molecular Mass: 305.3522
Monoisotopic Mass: 305.08341236
SMILES and InChIs

SMILES:
Cc1cc(ccc1N)/N=N/c1ccc(cc1C)S(=O)(=O)O
Canonical SMILES:
Cc1cc(ccc1/N=N/c1ccc(c(c1)C)N)S(=O)(=O)O
InChI:
InChI=1S/C14H15N3O3S/c1-9-7-11(3-5-13(9)15)16-17-14-6-4-12(8-10(14)2)21(18,19)20/h3-8H,15H2,1-2H3,(H,18,19,20)
InChIKey:
OLDIJSAKWOOHRZ-UHFFFAOYSA-N

Cite this record

CBID:108466 http://www.chembase.cn/molecule-108466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(4-amino-3-methylphenyl)diazen-1-yl]-3-methylbenzene-1-sulfonic acid
IUPAC Traditional name
4-[2-(4-amino-3-methylphenyl)diazen-1-yl]-3-methylbenzenesulfonic acid
Synonyms
4-(4-AMINO-m-TOLYLAZO)-m-TOLUENESULFONIC ACID
CAS Number
120-68-3
PubChem SID
162095487
PubChem CID
67124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05207463 external link Add to cart Please log in.
Data Source Data ID
PubChem 67124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.542552  H Acceptors
H Donor LogD (pH = 5.5) 1.5153999 
LogD (pH = 7.4) 1.3835382  Log P 3.463822 
Molar Refractivity 85.782295 cm3 Polarizability 30.835869 Å3
Polar Surface Area 105.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207463 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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