1-(2,3-dihydro-1,4-benzodioxin-6-yl)guanidine

• ChemBase ID: 117533
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: C(=N)(Nc1cc2c(OCCO2)cc1)N
• Canonical SMILES: NC(=N)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H11N3O2/c10-9(11)12-6-1-2-7-8(5-6)14-4-3-13-7/h1-2,5H,3-4H2,(H4,10,11,12)
• InChIKey: SOBSYGGSAKHFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)guanidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)guanidine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)guanidine

Database IDs

• MDL Number: MFCD14777060
• PubChem SID: 162102734
• PubChem CID: 29181446

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9528617
• LogD (pH = 7.4): -1.8066375
• Log P: 0.46037135
• Molar Refractivity: 63.1492 cm^3
• Polarizability: 19.502407 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.938

Product Information

• Purity: 95+%