1-(2H-1,3-benzodioxol-5-ylmethyl)guanidine

• ChemBase ID: 122945
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: C(=N)(NCc1cc2c(OCO2)cc1)N
• Canonical SMILES: NC(=N)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H11N3O2/c10-9(11)12-4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H4,10,11,12)
• InChIKey: QVBNBQQABMECQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217298
• PubChem CID: 28410

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0269494
• LogD (pH = 7.4): -2.0244198
• Log P: 0.38847697
• Molar Refractivity: 61.0129 cm^3
• Polarizability: 19.497839 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true