CAS 23696-28-8|3-[(2-hydroxyethyl)carbamoyl]-2-methylquinoxaline-1,4-diium-1,4-bis(olate)|3-[(2-hydroxyethyl)carbamoyl]-2-methylquinoxaline-1,4-diium-1,4-bis(olate)|Bayonox|Olachindox|Bisergon|Bayer...

General Information

Structure

Molecular Formula

C₁₂H₁₃N₃O₄

Molecular Mass

263.24932

Exact Mass

263.09060591

Charge

InChI

InChI=1S/C12H13N3O4/c1-8-11(12(17)13-6-7-16)15(19)10-5-3-2-4-9(10)14(8)18/h2-5,16H,6-7H2,1H3,(H,13,17)

InChIKey

TURHTASYUMWZCC-UHFFFAOYSA-N

Canonic Smiles

OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2

Isomeric Smiles

Cc1[n+]([O-])c2c(cccc2)[n+]([O-])c1C(=O)NCCO

Calculated Properties

JChem

Acid pKa

10.593044

H Acceptors

H Donor

LogD (pH = 5.5)

-1.894068

LogD (pH = 7.4)

-1.8942964

Log P

-1.8940496

Molar Refractivity

69.5599

Polarizability

25.959

Polar Surface Area

103.21

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

3-[(2-hydroxyethyl)carbamoyl]-2-methylquinoxaline-1,4-diium-1,4-bis(olate) 2-[(2-hydroxyethyl)carbamoyl]-3-methylquinoxaline-1,4-diium-1,4-bis(olate)

IUPAC Traditional name

3-[(2-hydroxyethyl)carbamoyl]-2-methylquinoxaline-1,4-diium-1,4-bis(olate) 2-[(2-hydroxyethyl)carbamoyl]-3-methylquinoxaline-1,4-diium-1,4-bis(olate)

Synonyms

BayonoxOlachindoxBisergonBayernoxN-(2-Hydroxyethyl)-3-methyl-2-quinoxalinecarboxamide 1,4-dioxideOLAQUINDOXOlaquindoxN-(2-羟乙基)-3-甲基-2-喹喔啉甲酰胺 1,4-二氧化物喹乙醇NSC 634933Fedan2-((2-Hydroxyethyl)carbamoyl)-3-methylquinoxaline 1,4-dioxide

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem CID

PubChem SID

MDL Number