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

• ChemBase ID: 117405
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: C(=N)(Nc1cc2c(OCO2)cc1)N
• Canonical SMILES: NC(=N)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H9N3O2/c9-8(10)11-5-1-2-6-7(3-5)13-4-12-6/h1-3H,4H2,(H4,9,10,11)
• InChIKey: OZINHCFSCQEUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)guanidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)guanidine
• Synonyms: N-1,3-benzodioxol-5-ylguanidine

Database IDs

• MDL Number: MFCD11501600
• PubChem SID: 162102237
• PubChem CID: 18950026

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

Physical Property

• Partition Coefficient: 1.048

Product Information

• Purity: 95+%