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90563-93-2 molecular structure
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3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

ChemBase ID: 44754
Molecular Formular: C9H9NO3
Molecular Mass: 179.17266
Monoisotopic Mass: 179.05824315
SMILES and InChIs

SMILES:
C1(Oc2c(NC1)cccc2)C(=O)O
Canonical SMILES:
OC(=O)C1CNc2c(O1)cccc2
InChI:
InChI=1S/C9H9NO3/c11-9(12)8-5-10-6-3-1-2-4-7(6)13-8/h1-4,8,10H,5H2,(H,11,12)
InChIKey:
VNTNLTOJGXENIZ-UHFFFAOYSA-N

Cite this record

CBID:44754 http://www.chembase.cn/molecule-44754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
IUPAC Traditional name
3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
Synonyms
3,4-Dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CAS Number
90563-93-2
MDL Number
MFCD05865108
PubChem SID
162049517
PubChem CID
3826952

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6584349  H Acceptors
H Donor LogD (pH = 5.5) -1.0116496 
LogD (pH = 7.4) -2.4556959  Log P -0.48049095 
Molar Refractivity 46.5759 cm3 Polarizability 17.498959 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175 - 177 °C expand Show data source
175-177°C expand Show data source
76 - 78°C expand Show data source
Hydrophobicity(logP)
0.764 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
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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