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91271-59-9 molecular structure
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[3-(pyrrolidin-1-ylmethyl)phenyl]methanol

ChemBase ID: 101370
Molecular Formular: C12H17NO
Molecular Mass: 191.26948
Monoisotopic Mass: 191.13101417
SMILES and InChIs

SMILES:
N1(Cc2cc(CO)ccc2)CCCC1
Canonical SMILES:
OCc1cccc(c1)CN1CCCC1
InChI:
InChI=1S/C12H17NO/c14-10-12-5-3-4-11(8-12)9-13-6-1-2-7-13/h3-5,8,14H,1-2,6-7,9-10H2
InChIKey:
YMFREPVLJDRBOG-UHFFFAOYSA-N

Cite this record

CBID:101370 http://www.chembase.cn/molecule-101370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(pyrrolidin-1-ylmethyl)phenyl]methanol
IUPAC Traditional name
[3-(pyrrolidin-1-ylmethyl)phenyl]methanol
Synonyms
[3-(pyrrolidin-1-ylmethyl)phenyl]methanol
CAS Number
91271-59-9
MDL Number
MFCD08690300
PubChem SID
162088226
PubChem CID
16495038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 16495038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.988763  H Acceptors
H Donor LogD (pH = 5.5) -1.7082562 
LogD (pH = 7.4) -0.18062942  Log P 1.5530903 
Molar Refractivity 58.9576 cm3 Polarizability 22.802128 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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