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91271-64-6 molecular structure
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[3-(morpholin-4-ylmethyl)phenyl]methanol

ChemBase ID: 101229
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
N1(Cc2cc(CO)ccc2)CCOCC1
Canonical SMILES:
OCc1cccc(c1)CN1CCOCC1
InChI:
InChI=1S/C12H17NO2/c14-10-12-3-1-2-11(8-12)9-13-4-6-15-7-5-13/h1-3,8,14H,4-7,9-10H2
InChIKey:
KFSCOCJCNMSXOK-UHFFFAOYSA-N

Cite this record

CBID:101229 http://www.chembase.cn/molecule-101229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(morpholin-4-ylmethyl)phenyl]methanol
IUPAC Traditional name
[3-(morpholin-4-ylmethyl)phenyl]methanol
Synonyms
[3-(morpholinomethyl)phenyl]methanol
CAS Number
91271-64-6
MDL Number
MFCD07772831
PubChem SID
162087128
PubChem CID
7162057

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 7162057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.98876  H Acceptors
H Donor LogD (pH = 5.5) -0.39575014 
LogD (pH = 7.4) 0.8302183  Log P 0.92879236 
Molar Refractivity 60.4911 cm3 Polarizability 23.476389 Å3
Polar Surface Area 32.7 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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