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42106-48-9 molecular structure
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2-(morpholin-4-yl)benzoic acid

ChemBase ID: 80753
Molecular Formular: C11H13NO3
Molecular Mass: 207.22582
Monoisotopic Mass: 207.08954328
SMILES and InChIs

SMILES:
N1(c2ccccc2C(=O)O)CCOCC1
Canonical SMILES:
OC(=O)c1ccccc1N1CCOCC1
InChI:
InChI=1S/C11H13NO3/c13-11(14)9-3-1-2-4-10(9)12-5-7-15-8-6-12/h1-4H,5-8H2,(H,13,14)
InChIKey:
XUBUJTVBAXQIKG-UHFFFAOYSA-N

Cite this record

CBID:80753 http://www.chembase.cn/molecule-80753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(morpholin-4-yl)benzoic acid
IUPAC Traditional name
2-(morpholin-4-yl)benzoic acid
Synonyms
2-(morpholin-4-yl)benzoic acid
2-morpholinobenzoic acid
2-morpholin-4-ylbenzoic acid
2-(4-Morpholino)benzoic acid
CAS Number
42106-48-9
MDL Number
MFCD00527976
PubChem SID
162067873
PubChem CID
2776561

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5307217  H Acceptors
H Donor LogD (pH = 5.5) 0.5079852 
LogD (pH = 7.4) -1.2636236  Log P 1.5203722 
Molar Refractivity 56.8173 cm3 Polarizability 21.14753 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151-159°C expand Show data source
58 - 60°C expand Show data source
Hydrophobicity(logP)
1.9 expand Show data source
Storage Warning
Irritant expand Show data source
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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