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1246816-67-0 molecular structure
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4-hydrazinyl(2H4)benzoic acid hydrochloride

ChemBase ID: 170031
Molecular Formular: C7H9ClN2O2
Molecular Mass: 188.61156
Monoisotopic Mass: 188.03525522
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)O)NN.Cl
Canonical SMILES:
NNc1ccc(cc1)C(=O)O.Cl
InChI:
InChI=1S/C7H8N2O2.ClH/c8-9-6-3-1-5(2-4-6)7(10)11;/h1-4,9H,8H2,(H,10,11);1H
InChIKey:
XHLQMKQBCHYRLC-UHFFFAOYSA-N

Cite this record

CBID:170031 http://www.chembase.cn/molecule-170031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydrazinyl(2H4)benzoic acid hydrochloride
IUPAC Traditional name
4-hydrazinyl(2H4)benzoic acid hydrochloride
Synonyms
4-Hydrazinyl-benzoic Acid-d4 Hydrochloride
p-Hydrazino-benzoic Acid-d4 Hydrochloride
(4-Carboxyphenyl)hydrazine-d4 Monohydrochloride
4-Carboxyphenylhydrazine-d4 Hydrochloride
4-Carboxyphenylhydrazinium-d4 Chloride
4-Hydrazinobenzoic Acid-d4 Hydrochloride
p-Carboxyphenylhydrazine-d4 Hydrochloride
p-Hydrazinobenzoic Acid-d4 Hydrochloride
4-Hydrazinobenzoic Acid-d4 Hydrochloride
CAS Number
1246816-67-0
PubChem SID
164225941
PubChem CID
71748776

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H710152 external link Add to cart
PubChem 71748776 external link
Data Source Data ID Price
TRC
H710152 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748776 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3872323  H Acceptors
H Donor LogD (pH = 5.5) -0.09178551 
LogD (pH = 7.4) -1.6480011  Log P 0.050391994 
Molar Refractivity 43.0209 cm3 Polarizability 15.259669 Å3
Polar Surface Area 75.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Beige Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H710152 external link
A labelled carcinogen.

REFERENCES

REFERENCES

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  • • Kirkland, D., et al.: Mut. Res., Gen. Toxicol. Environ. Mutagen., 588, 70 (2005)
  • • Ahlstroem, M., et al.: J. Med. Chem., 50, 4444 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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