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32443-70-2 molecular structure
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N'-[(1E,2E,4S,5R)-4,5,6-trihydroxy-2-[N'-(phenylformamido)imino]hexylidene]benzohydrazide

ChemBase ID: 165916
Molecular Formular: C20H22N4O5
Molecular Mass: 398.41248
Monoisotopic Mass: 398.15901982
SMILES and InChIs

SMILES:
C(=O)(N/N=C(/C=N/NC(=O)c1ccccc1)\C[C@@H]([C@@H](CO)O)O)c1ccccc1
Canonical SMILES:
OC[C@H]([C@H](C/C(=N\NC(=O)c1ccccc1)/C=N/NC(=O)c1ccccc1)O)O
InChI:
InChI=1S/C20H22N4O5/c25-13-18(27)17(26)11-16(22-24-20(29)15-9-5-2-6-10-15)12-21-23-19(28)14-7-3-1-4-8-14/h1-10,12,17-18,25-27H,11,13H2,(H,23,28)(H,24,29)/b21-12+,22-16+/t17-,18+/m0/s1
InChIKey:
FJSXOOVXUKPJIB-ZCIKSPLQSA-N

Cite this record

CBID:165916 http://www.chembase.cn/molecule-165916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-[(1E,2E,4S,5R)-4,5,6-trihydroxy-2-[N'-(phenylformamido)imino]hexylidene]benzohydrazide
IUPAC Traditional name
N'-[(1E,2E,4S,5R)-4,5,6-trihydroxy-2-[N'-(phenylformamido)imino]hexylidene]benzohydrazide
Synonyms
3-Deoxy-D-erythro-hexos-2-ulose-bis-benzoylhydrazone
CAS Number
32443-70-2
PubChem SID
162260049
PubChem CID
46780617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D232900 external link Add to cart
PubChem 46780617 external link
Data Source Data ID Price
TRC
D232900 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.309307  H Acceptors
H Donor LogD (pH = 5.5) 0.90980965 
LogD (pH = 7.4) 0.90934443  Log P 0.9098185 
Molar Refractivity 106.5647 cm3 Polarizability 40.013023 Å3
Polar Surface Area 143.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
Hot Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
191-192°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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