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40252-74-2 molecular structure
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bis[(3-methoxyphenyl)methylidene]hydrazine

ChemBase ID: 154979
Molecular Formular: C16H16N2O2
Molecular Mass: 268.31044
Monoisotopic Mass: 268.12117776
SMILES and InChIs

SMILES:
COc1cc(ccc1)/C=N/N=C/c1cc(ccc1)OC
Canonical SMILES:
COc1cccc(c1)/C=N/N=C/c1cccc(c1)OC
InChI:
InChI=1S/C16H16N2O2/c1-19-15-7-3-5-13(9-15)11-17-18-12-14-6-4-8-16(10-14)20-2/h3-12H,1-2H3
InChIKey:
FBNPHFBYHYNMHC-UHFFFAOYSA-N

Cite this record

CBID:154979 http://www.chembase.cn/molecule-154979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis[(3-methoxyphenyl)methylidene]hydrazine
IUPAC Traditional name
DMeOB
Synonyms
3-Methoxybenzaldehyde [(3-methoxyphenyl)methylene]hydrazone
DMeOB
CAS Number
40252-74-2
MDL Number
MFCD01001892
PubChem SID
162249117
24894019
PubChem CID
6891506

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D6317 external link Add to cart Please log in.
Data Source Data ID
PubChem 6891506 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1249158  LogD (pH = 7.4) 3.1249158 
Log P 3.1249158  Molar Refractivity 80.7246 cm3
Polarizability 30.072495 Å3 Polar Surface Area 43.18 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ~28 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
yellow solid expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
41-50/53 expand Show data source
Safety Statements
26-36/37/39-60-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318-H400 expand Show data source
GHS Precautionary statements
P273-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C16H16N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D6317 external link
Biochem/physiol Actions
Negative allosteric modulator at the metabotropic glutamate receptor mGluR5.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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