CAS 85084-36-2|2-(Carbamimidoyl)-1,4-benzodioxane hydrochloride|2,3-Dihydro-1,4-benzodioxine-2-carboximidamide hydrochloride|2,3-Dihydro-1,4-benzodioxine-2-carboxamidine hydrochloride|2,3-dihydro-1,...

General Information

Structure

Molecular Formula

C₉H₁₁ClN₂O₂

Molecular Mass

214.64884

Exact Mass

214.05090528

Charge

InChI

InChI=1S/C9H10N2O2.ClH/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8;/h1-4,8H,5H2,(H3,10,11);1H

InChIKey

DIKAJUNTROULED-UHFFFAOYSA-N

Canonic Smiles

NC(=N)C1COc2c(O1)cccc2.Cl

Isomeric Smiles

O1c2ccccc2OC(C1)C(=N)N.Cl

Calculated Properties

JChem

Acid pKa

17.493874

H Acceptors

H Donor

LogD (pH = 5.5)

-1.9437338

LogD (pH = 7.4)

-1.1290135

Log P

0.4392035

Molar Refractivity

57.2616

Polarizability

18.353098

Polar Surface Area

68.33

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1,4-Benzodioxane-2-carboxamidine hydrochloride2-(Carbamimidoyl)-1,4-benzodioxane hydrochloride2,3-Dihydro-1,4-benzodioxine-2-carboximidamide hydrochloride2,3-Dihydro-1,4-benzodioxine-2-carboxamidine hydrochloride2-(Carbamimidoyl)-2,3-dihydro-1,4-benzodioxine hydrochloride

IUPAC name

2,3-dihydro-1,4-benzodioxine-2-carboximidamide hydrochloride

IUPAC Traditional name

2,3-dihydro-1,4-benzodioxine-2-carboximidamide hydrochloride

Names and Identifiers

Registration numbers

MDL Number

MFCD00831017

CAS Number

85084-36-2

PubChem CID

2737432