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53912-80-4 molecular structure
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(1-benzylpyrrolidin-2-yl)methanol

ChemBase ID: 58978
Molecular Formular: C12H17NO
Molecular Mass: 191.26948
Monoisotopic Mass: 191.13101417
SMILES and InChIs

SMILES:
N1(Cc2ccccc2)C(CO)CCC1
Canonical SMILES:
OCC1CCCN1Cc1ccccc1
InChI:
InChI=1S/C12H17NO/c14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2
InChIKey:
ZAIQBJPTOXDDKA-UHFFFAOYSA-N

Cite this record

CBID:58978 http://www.chembase.cn/molecule-58978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-benzylpyrrolidin-2-yl)methanol
IUPAC Traditional name
(1-benzylpyrrolidin-2-yl)methanol
Synonyms
(1-Benzylpyrrolidin-2-yl)methanol
CAS Number
53912-80-4
MDL Number
MFCD00183619
PubChem SID
162063741
PubChem CID
562951

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
064164 external link Add to cart Please log in.
Data Source Data ID
PubChem 562951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.11204  H Acceptors
H Donor LogD (pH = 5.5) -1.6743542 
LogD (pH = 7.4) -0.3316241  Log P 1.6901051 
Molar Refractivity 58.1042 cm3 Polarizability 22.808998 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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