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123333-58-4 molecular structure
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3-{[2-(1,2-dihydropyridin-2-ylidene)hydrazin-1-ylidene](pyridin-2-yl)methyl}benzene-1-sulfonic acid hydrate

ChemBase ID: 147461
Molecular Formular: C17H16N4O4S
Molecular Mass: 372.39834
Monoisotopic Mass: 372.08922601
SMILES and InChIs

SMILES:
c1cc[nH]/c(=N\N=C(\c2cccc(c2)S(=O)(=O)O)/c2ccccn2)/c1.O
Canonical SMILES:
OS(=O)(=O)c1cccc(c1)/C(=N/N=c\1/cccc[nH]1)/c1ccccn1.O
InChI:
InChI=1S/C17H14N4O3S.H2O/c22-25(23,24)14-7-5-6-13(12-14)17(15-8-1-3-10-18-15)21-20-16-9-2-4-11-19-16;/h1-12H,(H,19,20)(H,22,23,24);1H2
InChIKey:
RJUZVWXSEHBPRH-UHFFFAOYSA-N

Cite this record

CBID:147461 http://www.chembase.cn/molecule-147461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[2-(1,2-dihydropyridin-2-ylidene)hydrazin-1-ylidene](pyridin-2-yl)methyl}benzene-1-sulfonic acid hydrate
IUPAC Traditional name
3-{pyridin-2-yl[2-(1H-pyridin-2-ylidene)hydrazin-1-ylidene]methyl}benzenesulfonic acid hydrate
Synonyms
2-(3-Sulfobenzoyl)pyridine 2-pyridylhydrazone dihydrate
2-(3-磺酸基苯甲酰)吡啶2-吡啶腙 二水合物
CAS Number
123333-58-4
PubChem SID
162241649
PubChem CID
71311276

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
193186 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311276 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.1739564  H Acceptors
H Donor LogD (pH = 5.5) 0.50870466 
LogD (pH = 7.4) -0.35992393  Log P 1.9346383 
Molar Refractivity 95.2866 cm3 Polarizability 36.01892 Å3
Polar Surface Area 104.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C17H14N4O3S · 2H2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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