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13610-53-2 molecular structure
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2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid

ChemBase ID: 18639
Molecular Formular: C10H9NO4
Molecular Mass: 207.18276
Monoisotopic Mass: 207.05315777
SMILES and InChIs

SMILES:
c1(=O)n(c2c(o1)cccc2)C(C(=O)O)C
Canonical SMILES:
OC(=O)C(n1c(=O)oc2c1cccc2)C
InChI:
InChI=1S/C10H9NO4/c1-6(9(12)13)11-7-4-2-3-5-8(7)15-10(11)14/h2-6H,1H3,(H,12,13)
InChIKey:
UUBVLNODMJCOTD-UHFFFAOYSA-N

Cite this record

CBID:18639 http://www.chembase.cn/molecule-18639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
IUPAC Traditional name
2-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid
Synonyms
2-(2-Oxo-benzooxazol-3-yl)-propionic acid
2-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid
CAS Number
13610-53-2
MDL Number
MFCD08144093
PubChem SID
160981946
PubChem CID
6484167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6484167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3699756  H Acceptors
H Donor LogD (pH = 5.5) -0.8738165 
LogD (pH = 7.4) -2.1678708  Log P 1.2424402 
Molar Refractivity 49.9586 cm3 Polarizability 19.436592 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.369 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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