Home > Compound List > Compound details
769087-80-1 molecular structure
click picture or here to close

4-benzylmorpholine-2-carboxylic acid

ChemBase ID: 293648
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
O=C(C1CN(Cc2ccccc2)CCO1)O
Canonical SMILES:
OC(=O)C1OCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C12H15NO3/c14-12(15)11-9-13(6-7-16-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)
InChIKey:
UJDWIUOGWSDEFP-UHFFFAOYSA-N

Cite this record

CBID:293648 http://www.chembase.cn/molecule-293648.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzylmorpholine-2-carboxylic acid
IUPAC Traditional name
4-benzylmorpholine-2-carboxylic acid
Synonyms
4-Benzyl-2-morpholinecarboxylic acid
4-Benzyl-morpholine-2-carboxylic acid
CAS Number
769087-80-1
PubChem SID
180679179
PubChem CID
2776353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.107648  H Acceptors
H Donor LogD (pH = 5.5) -1.2988372 
LogD (pH = 7.4) -1.5454015  Log P -1.2986772 
Molar Refractivity 59.5051 cm3 Polarizability 23.383488 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle