N-(2,2-dimethoxyethyl)guanidine

• ChemBase ID: 799607
• Molecular Formular: C5H13N3O2
• Molecular Mass: 147.17562
• Monoisotopic Mass: 147.10077667
• SMILES: N(C(=N)N)CC(OC)OC
• Canonical SMILES: COC(CNC(=N)N)OC
• InChI: InChI=1S/C5H13N3O2/c1-9-4(10-2)3-8-5(6)7/h4H,3H2,1-2H3,(H4,6,7,8)
• InChIKey: BKEQOIBLBUCKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethoxyethyl)guanidine
• IUPAC Traditional name: N-(2,2-dimethoxyethyl)guanidine
• Synonyms: 1-(2,2-dimethoxyethyl)guanidine

Database IDs

• CAS Number: 52737-38-9

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.142721
• LogD (pH = 7.4): -3.1395695
• Log P: -0.72730255
• Molar Refractivity: 47.458 cm^3
• Polarizability: 14.395651 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%