{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetic acid|2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetic acid|2-(4-methoxy-6-methyl-5,6,7,8-tet...

General Information

Structure

Molecular Formula

C₁₄H₁₇NO₅

Molecular Mass

279.28848

Exact Mass

279.11067265

Charge

InChI

InChI=1S/C14H17NO5/c1-15-4-3-8-5-10-13(20-7-19-10)14(18-2)12(8)9(15)6-11(16)17/h5,9H,3-4,6-7H2,1-2H3,(H,16,17)

InChIKey

BGKSDYJOIXUVJX-UHFFFAOYSA-N

Canonic Smiles

COc1c2c(CCN(C2CC(=O)O)C)cc2c1OCO2

Isomeric Smiles

c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)O

Calculated Properties

JChem

Acid pKa

2.9050698

H Acceptors

H Donor

LogD (pH = 5.5)

-1.524367

LogD (pH = 7.4)

-1.6730815

Log P

-1.5246619

Molar Refractivity

70.5946

Polarizability

27.65718

Polar Surface Area

68.23

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetic acid

IUPAC name

2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetic acid

Synonyms

2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetic acid

Names and Identifiers

Registration numbers

PubChem CID

3722279

PubChem SID

162107397

Registration numbers

Properties

Product Information

Classification

Rare Derivatives of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119148