1-(2H-1,3-benzodioxol-5-yl)guanidine hydrochloride

• ChemBase ID: 122944
• Molecular Formular: C8H10ClN3O2
• Molecular Mass: 215.6369
• Monoisotopic Mass: 215.04615426
• SMILES: C(=N)(Nc1cc2c(OCO2)cc1)N.Cl
• Canonical SMILES: NC(=N)Nc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C8H9N3O2.ClH/c9-8(10)11-5-1-2-6-7(3-5)13-4-12-6;/h1-3H,4H2,(H4,9,10,11);1H
• InChIKey: NMEQODWSQNZTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)guanidine hydrochloride
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)guanidine hydrochloride
• Synonyms: 1-(benzo[d][1,3]dioxol-5-yl)guanidine hydrochloride

Database IDs

• PubChem SID: 162217297
• PubChem CID: 45371523

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8427767
• LogD (pH = 7.4): -1.6974363
• Log P: 0.5704723
• Molar Refractivity: 57.9587 cm^3
• Polarizability: 17.669111 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl