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676245-12-8 molecular structure
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[4-(pyrrolidin-1-yl)phenyl]methanol

ChemBase ID: 257441
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)CO)CCCC1
Canonical SMILES:
OCc1ccc(cc1)N1CCCC1
InChI:
InChI=1S/C11H15NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h3-6,13H,1-2,7-9H2
InChIKey:
URPRBAHGHXSPKI-UHFFFAOYSA-N

Cite this record

CBID:257441 http://www.chembase.cn/molecule-257441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(pyrrolidin-1-yl)phenyl]methanol
IUPAC Traditional name
[4-(pyrrolidin-1-yl)phenyl]methanol
Synonyms
(4-pyrrolidin-1-ylphenyl)methanol
CAS Number
676245-12-8
MDL Number
MFCD06203114
PubChem SID
164313351
PubChem CID
4961266

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-39416 external link Add to cart Please log in.
Data Source Data ID
PubChem 4961266 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.144578  H Acceptors
H Donor LogD (pH = 5.5) 1.6152247 
LogD (pH = 7.4) 1.7182521  Log P 1.7197374 
Molar Refractivity 54.8435 cm3 Polarizability 20.564196 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
61 - 63°C expand Show data source
Hydrophobicity(logP)
1.903 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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