CAS 119-39-1|1,2-dihydrophthalazin-1-one|1(2H)-Phthalazinone|phthalazinone|Phthalazone|Phthalazin-1(2H)-one|1,2-Dihydro-1-oxophthalazine|Benzo[d]pyridazin-1(2H)-one|1-(2H)-酞嗪酮|Phthalazone|Benzo[d...

General Information

Structure

Molecular Formula

C₈H₆N₂O

Molecular Mass

146.14604

Exact Mass

146.04801282

Charge

InChI

InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)

InChIKey

IJAPPYDYQCXOEF-UHFFFAOYSA-N

Canonic Smiles

O=c1[nH]ncc2c1cccc2

Isomeric Smiles

n1[nH]c(=O)c2c(c1)cccc2

Calculated Properties

JChem

LogD (pH = 7.4)

0.99

LogD (pH = 5.5)

0.99

Log P

0.99

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

10.03

Polar Surface Area

41.46

Polarizability

14.05

Molar Refractivity

42.18

LOG S

-2.31

Data Source

Names and Identifiers

IUPAC name

1,2-dihydrophthalazin-1-one

Synonyms

1(2H)-PhthalazinonePhthalazonePhthalazin-1(2H)-one1,2-Dihydro-1-oxophthalazineBenzo[d]pyridazin-1(2H)-one1-(2H)-酞嗪酮PhthalazoneBenzo[d]pyridazin-1(2H)one1-羟基酞嗪1,2H-PHTHALAZONEphthalazin-1(2H)-onePhthalazin-1-one1(2H)-Phthalazinonephthalazonephthalazinone

IUPAC Traditional name

phthalazinone

Names and Identifiers

Registration numbers

CAS Number

119-39-1

EC Number

204-319-8

PubChem SID

1620582852489846814718427

Beilstein Number

3654