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96449-69-3 molecular structure
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1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one

ChemBase ID: 279401
Molecular Formular: C12H15NO2
Molecular Mass: 205.253
Monoisotopic Mass: 205.11027873
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)CO)Cc1ccccc1
Canonical SMILES:
OCC1CN(C(=O)C1)Cc1ccccc1
InChI:
InChI=1S/C12H15NO2/c14-9-11-6-12(15)13(8-11)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2
InChIKey:
KJNWTBGLUKBKME-UHFFFAOYSA-N

Cite this record

CBID:279401 http://www.chembase.cn/molecule-279401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one
IUPAC Traditional name
1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one
Synonyms
1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one
CAS Number
96449-69-3
MDL Number
MFCD10003985
PubChem SID
164335311
PubChem CID
178824

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 178824 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.4118  H Acceptors
H Donor LogD (pH = 5.5) 0.3383908 
LogD (pH = 7.4) 0.33839083  Log P 0.33839083 
Molar Refractivity 58.0687 cm3 Polarizability 22.472088 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.427 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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