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1219426-63-7 molecular structure
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4-benzylmorpholine-3-carboxylic acid

ChemBase ID: 288264
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
O=C(C1N(Cc2ccccc2)CCOC1)O
Canonical SMILES:
OC(=O)C1COCCN1Cc1ccccc1
InChI:
InChI=1S/C12H15NO3/c14-12(15)11-9-16-7-6-13(11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)
InChIKey:
XZVHBJHXLYHSNN-UHFFFAOYSA-N

Cite this record

CBID:288264 http://www.chembase.cn/molecule-288264.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzylmorpholine-3-carboxylic acid
IUPAC Traditional name
4-benzylmorpholine-3-carboxylic acid
Synonyms
4-Benzylmorpholine-3-carboxylic acid
4-Benzyl-morpholine-3-carboxylic acid
CAS Number
1219426-63-7
PubChem SID
180673795
PubChem CID
4154856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4154856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0789554  H Acceptors
H Donor LogD (pH = 5.5) -0.66242176 
LogD (pH = 7.4) -1.6037525  Log P -0.6237654 
Molar Refractivity 59.5051 cm3 Polarizability 23.383484 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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