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94909-90-7 molecular structure
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(1-methylpiperidin-2-yl)methyl 2-hydroxy-2,2-diphenylacetate

ChemBase ID: 174190
Molecular Formular: C21H25NO3
Molecular Mass: 339.4281
Monoisotopic Mass: 339.18344367
SMILES and InChIs

SMILES:
C1CCCC(N1C)COC(=O)C(O)(c1ccccc1)c1ccccc1
Canonical SMILES:
CN1CCCCC1COC(=O)C(c1ccccc1)(c1ccccc1)O
InChI:
InChI=1S/C21H25NO3/c1-22-15-9-8-14-19(22)16-25-20(23)21(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,19,24H,8-9,14-16H2,1H3
InChIKey:
YKIFQNHBSLKZEO-UHFFFAOYSA-N

Cite this record

CBID:174190 http://www.chembase.cn/molecule-174190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-methylpiperidin-2-yl)methyl 2-hydroxy-2,2-diphenylacetate
IUPAC Traditional name
(1-methylpiperidin-2-yl)methyl 2-hydroxy-2,2-diphenylacetate
Synonyms
Benzilic Acid N-Methyl-2-piperidylmethyl Ester
N-Methylpiperidinyl-2-methyl Benzilate
CAS Number
94909-90-7
PubChem SID
164230100
PubChem CID
121508

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M325928 external link Add to cart
PubChem 121508 external link
Data Source Data ID Price
TRC
M325928 external link Add to cart Please log in.
Data Source Data ID
PubChem 121508 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.050723  H Acceptors
H Donor LogD (pH = 5.5) 1.1093568 
LogD (pH = 7.4) 2.8788087  Log P 3.6322188 
Molar Refractivity 98.0825 cm3 Polarizability 38.670094 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Thick Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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