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

• ChemBase ID: 73444
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: O1c2ccccc2OC(C1)C(=N)N.Cl
• Canonical SMILES: NC(=N)C1COc2c(O1)cccc2.Cl
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-2-carboximidamide hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-2-carboximidamide hydrochloride
• Synonyms: 2,3-Dihydro-1,4-benzodioxine-2-carboximidamide hydrochloride; 2-(Carbamimidoyl)-1,4-benzodioxane hydrochloride; 1,4-Benzodioxane-2-carboxamidine hydrochloride; 2-(Carbamimidoyl)-2,3-dihydro-1,4-benzodioxine hydrochloride; 2,3-Dihydro-1,4-benzodioxine-2-carboxamidine hydrochloride

Database IDs

• CAS Number: 85084-36-2
• MDL Number: MFCD00831017
• PubChem SID: 162038364
• PubChem CID: 2737432

CALCULATED PROPERTIES

• Acid pKa: 17.493874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9437338
• LogD (pH = 7.4): -1.1290135
• Log P: 0.4392035
• Molar Refractivity: 57.2616 cm^3
• Polarizability: 18.353098 Å^3
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-185°C

Safety Information

• Storage Warning: Irritant