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247565-44-2 molecular structure
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2-(4-hydroxyphenyl)-2-(morpholin-4-yl)acetonitrile

ChemBase ID: 101032
Molecular Formular: C12H14N2O2
Molecular Mass: 218.25176
Monoisotopic Mass: 218.1055277
SMILES and InChIs

SMILES:
N1(C(C#N)c2ccc(cc2)O)CCOCC1
Canonical SMILES:
N#CC(c1ccc(cc1)O)N1CCOCC1
InChI:
InChI=1S/C12H14N2O2/c13-9-12(14-5-7-16-8-6-14)10-1-3-11(15)4-2-10/h1-4,12,15H,5-8H2
InChIKey:
ALBNAZLYPCNYDM-UHFFFAOYSA-N

Cite this record

CBID:101032 http://www.chembase.cn/molecule-101032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-hydroxyphenyl)-2-(morpholin-4-yl)acetonitrile
IUPAC Traditional name
2-(4-hydroxyphenyl)-2-(morpholin-4-yl)acetonitrile
Synonyms
2-(4-hydroxyphenyl)-2-morpholinoacetonitrile
CAS Number
247565-44-2
MDL Number
MFCD00612498
PubChem SID
162086707
PubChem CID
2801469

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 2801469 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.470518  H Acceptors
H Donor LogD (pH = 5.5) 1.1390146 
LogD (pH = 7.4) 1.1367927  Log P 1.1404653 
Molar Refractivity 60.4653 cm3 Polarizability 23.310282 Å3
Polar Surface Area 56.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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