CAS 6950-82-9|2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetic acid|(7-hydroxy-2-oxochromen-4-yl)acetic acid|7-Hydroxycoumarin-4-acetic acid|(7-Hydroxycoumarin-4-yl)acetic acid|NSC 65625|7-Hydroxy-2-oxo-2H...

General Information

Structure

Molecular Formula

C₁₁H₈O₅

Molecular Mass

220.17822

Exact Mass

220.03717336

Charge

InChI

InChI=1S/C11H8O5/c12-7-1-2-8-6(3-10(13)14)4-11(15)16-9(8)5-7/h1-2,4-5,12H,3H2,(H,13,14)

InChIKey

BNHPMQBVNXMPDU-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cc1cc(=O)oc2c1ccc(c2)O

Isomeric Smiles

C(C(=O)O)c1c2c(oc(=O)c1)cc(cc2)O

Calculated Properties

JChem

Acid pKa

3.431163

H Acceptors

H Donor

LogD (pH = 5.5)

-1.1564078

LogD (pH = 7.4)

-2.638008

Log P

0.9035158

Molar Refractivity

54.0779

Polarizability

20.591148

Polar Surface Area

83.83

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

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

Synonyms

7-Hydroxycoumarin-4-acetic acid(7-Hydroxycoumarin-4-yl)acetic acidNSC 656257-Hydroxy-2-oxo-2H-1-benzopyran-4-acetic AcidNSC 6429077-Hydroxycoumarinyl-4-acetic acidUmbelliferone-4-acetic acid伞形酮-4-乙酸7-羟基香豆素-4-乙酸7-Hydroxycoumarin-4-acetic acid4-(Carboxymethyl)umbelliferone7-Hydroxy-4-coumarinylacetic acid

Names and Identifiers

Registration numbers

CAS Number

6950-82-9

MDL Number

MFCD00037563

PubChem SID

2486033824879227160973367

Beilstein Number

204777

PubChem CID

5338490