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7277-87-4 molecular structure
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6-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)naphthalene-1,3-disulfonic acid

ChemBase ID: 798218
Molecular Formular: C14H12N2O7S2
Molecular Mass: 384.38428
Monoisotopic Mass: 384.00859273
SMILES and InChIs

SMILES:
c1cc2c(cc1N1N=C(CC1=O)C)cc(cc2S(=O)(=O)O)S(=O)(=O)O
Canonical SMILES:
CC1=NN(C(=O)C1)c1ccc2c(c1)cc(cc2S(=O)(=O)O)S(=O)(=O)O
InChI:
InChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-3,5-7H,4H2,1H3,(H,18,19,20)(H,21,22,23)
InChIKey:
FDUGPNDWCQRTAP-UHFFFAOYSA-N

Cite this record

CBID:798218 http://www.chembase.cn/molecule-798218.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)naphthalene-1,3-disulfonic acid
IUPAC Traditional name
6-(3-methyl-5-oxo-4H-pyrazol-1-yl)naphthalene-1,3-disulfonic acid
Synonyms
6-(4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)Naphthalene-1,3-disulfonic acid
CAS Number
7277-87-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10628 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10628 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.506462  H Acceptors
H Donor LogD (pH = 5.5) -3.8748035 
LogD (pH = 7.4) -3.8748071  Log P -3.2309215 
Molar Refractivity 87.1877 cm3 Polarizability 35.707726 Å3
Polar Surface Area 141.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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