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859850-72-9 molecular structure
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[3-(pyrrolidin-1-yl)phenyl]methanol

ChemBase ID: 101219
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
N1(c2cc(CO)ccc2)CCCC1
Canonical SMILES:
OCc1cccc(c1)N1CCCC1
InChI:
InChI=1S/C11H15NO/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-12/h3-5,8,13H,1-2,6-7,9H2
InChIKey:
MYIYSGIMXUQECR-UHFFFAOYSA-N

Cite this record

CBID:101219 http://www.chembase.cn/molecule-101219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(pyrrolidin-1-yl)phenyl]methanol
IUPAC Traditional name
[3-(pyrrolidin-1-yl)phenyl]methanol
Synonyms
(3-pyrrolidin-1-ylphenyl)methanol
CAS Number
859850-72-9
MDL Number
MFCD07772826
PubChem SID
162086838
PubChem CID
7162062

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 7162062 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.101749  H Acceptors
H Donor LogD (pH = 5.5) 1.6409295 
LogD (pH = 7.4) 1.7186507  Log P 1.7197374 
Molar Refractivity 54.8435 cm3 Polarizability 20.564243 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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