CAS 62935-72-2|MCA|7-Methoxy-2-oxo-2H-1-benzopyran-4-acetic acid|NSC 378137|7-METHOXYCOUMARIN-4-ACETIC ACID|2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid|(7-methoxy-2-oxochromen-4-yl)acetic acid|7-...

General Information

Structure

Molecular Formula

C₁₂H₁₀O₅

Molecular Mass

234.2048

Exact Mass

234.05282342

Charge

InChI

InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14)

InChIKey

ZEKAXIFHLIITGV-UHFFFAOYSA-N

Canonic Smiles

COc1ccc2c(c1)oc(=O)cc2CC(=O)O

Isomeric Smiles

c1(c2c(oc(=O)c1)cc(cc2)OC)CC(=O)O

Calculated Properties

JChem

Acid pKa

3.543607

H Acceptors

H Donor

LogD (pH = 5.5)

-0.90030414

LogD (pH = 7.4)

-2.3124883

Log P

1.0494099

Molar Refractivity

58.5602

Polarizability

22.482994

Polar Surface Area

72.83

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

MCA7-Methoxy-2-oxo-2H-1-benzopyran-4-acetic acidNSC 3781377-METHOXYCOUMARIN-4-ACETIC ACID7-Methoxycoumarin-4-acetic acid7-甲氧基香豆素-4-乙酸7-甲氧基-2-氧代-2H-1-苯并吡喃-4-乙酸(7-Methoxy-2-oxo-2H-chromen-4-yl)acetic acid2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid(7-Methoxy-2-oxo-2H-chromen-4-yl)-acetic acid

IUPAC name

2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid

IUPAC Traditional name

(7-methoxy-2-oxochromen-4-yl)acetic acid

Names and Identifiers

Registration numbers

CAS Number

62935-72-2

PubChem SID

24854086162064359

MDL Number

MFCD00009774