CAS 165534-43-0|diethyl 4-oxo-1,2,3-benzotriazin-3-yl phosphate|3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one|diethyl 4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl phosphate|3-(二乙氧基磷酰氧基...

General Information

Structure

Molecular Formula

C₁₁H₁₄N₃O₅P

Molecular Mass

299.219721

Exact Mass

299.06710719

Charge

InChI

InChI=1S/C11H14N3O5P/c1-3-17-20(16,18-4-2)19-14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3

InChIKey

AJDPNPAGZMZOMN-UHFFFAOYSA-N

Canonic Smiles

CCOP(=O)(On1nnc2c(c1=O)cccc2)OCC

Isomeric Smiles

n1nn(c(=O)c2ccccc12)OP(=O)(OCC)OCC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.8335414

LogD (pH = 7.4)

2.8335414

Log P

2.8335414

Molar Refractivity

74.2804

Polarizability

27.041191

Polar Surface Area

89.79

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

diethyl 4-oxo-1,2,3-benzotriazin-3-yl phosphate

Synonyms

3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-oneDEPBT3-(二乙氧基磷酰氧基)-1,2,3-苯并三嗪-4-酮3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one3-Diethoxyphosphoryloxy-1,2,3-benzotriazin-4(3H)-one3-(二乙氧基磷酰氧基)-1,2,3-苯并三嗪-4(3H)-酮Diethyl (4-oxobenzo[d][1,2,3]triazin-3(4H)-yl) phosphate

IUPAC name

diethyl 4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl phosphate

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

CAS Number

PubChem CID