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81167-39-7 molecular structure
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methyl 2-[(diphenylmethylidene)amino]acetate

ChemBase ID: 70065
Molecular Formular: C16H15NO2
Molecular Mass: 253.2958
Monoisotopic Mass: 253.11027873
SMILES and InChIs

SMILES:
C(=O)(C/N=C(\c1ccccc1)/c1ccccc1)OC
Canonical SMILES:
COC(=O)C/N=C(\c1ccccc1)/c1ccccc1
InChI:
InChI=1S/C16H15NO2/c1-19-15(18)12-17-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKey:
PQTOLHHWLUCKSB-UHFFFAOYSA-N

Cite this record

CBID:70065 http://www.chembase.cn/molecule-70065.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[(diphenylmethylidene)amino]acetate
IUPAC Traditional name
methyl 2-[(diphenylmethylidene)amino]acetate
Synonyms
Methyl 2-((diphenylmethylene)amino)acetate
Methyl N-(diphenylmethylene)glycinate
CAS Number
81167-39-7
MDL Number
MFCD06661218
PubChem SID
162035790
PubChem CID
563248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 563248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2877398  LogD (pH = 7.4) 3.2927496 
Log P 3.2928138  Molar Refractivity 74.441 cm3
Polarizability 28.764683 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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