CAS 176909-91-4|3aH,4H,5H,6H,6aH-cyclopenta[d][1,2]oxazole-3-carboxylic acid|3aH,4H,5H,6H,6aH-cyclopenta[d][1,2]oxazole-3-carboxylic acid|4,5,6,6a-Tetrahydro-3aH-cyclopenta[d]isoxazole-3-carboxylic ...

General Information

Structure

Molecular Formula

C₇H₉NO₃

Molecular Mass

155.15126

Exact Mass

155.05824315

Charge

InChI

InChI=1S/C7H9NO3/c9-7(10)6-4-2-1-3-5(4)11-8-6/h4-5H,1-3H2,(H,9,10)

InChIKey

KQTVLXDCOVTAKY-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1=NOC2C1CCC2

Isomeric Smiles

C1(=NOC2C1CCC2)C(=O)O

Calculated Properties

JChem

Acid pKa

3.5961175

H Acceptors

H Donor

LogD (pH = 5.5)

-0.48913077

LogD (pH = 7.4)

-1.9343914

Log P

1.410014

Molar Refractivity

36.1491

Polarizability

14.213898

Polar Surface Area

58.89

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3aH,4H,5H,6H,6aH-cyclopenta[d][1,2]oxazole-3-carboxylic acid

IUPAC name

3aH,4H,5H,6H,6aH-cyclopenta[d][1,2]oxazole-3-carboxylic acid

Synonyms

4,5,6,6a-Tetrahydro-3aH-cyclopenta[d]isoxazole-3-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

TSCA Listed

false

MSDS Link

Download link

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

暂无数据

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• MDL Number

• CAS Number

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:30575