1,1-diethylguanidine; acetic acid

• ChemBase ID: 54062
• Molecular Formular: C7H17N3O2
• Molecular Mass: 175.22878
• Monoisotopic Mass: 175.1320768
• SMILES: CCN(C(=N)N)CC.CC(=O)O
• Canonical SMILES: CC(=O)O.CCN(C(=N)N)CC
• InChI: InChI=1S/C5H13N3.C2H4O2/c1-3-8(4-2)5(6)7;1-2(3)4/h3-4H2,1-2H3,(H3,6,7);1H3,(H,3,4)
• InChIKey: UOCKPLMOCAHXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethylguanidine; acetic acid
• IUPAC Traditional name: 1,1-diethylguanidine; acetic acid
• Synonyms: N,N-Diethylguanidinium acetate

Database IDs

• MDL Number: MFCD11052390
• PubChem SID: 162058825
• PubChem CID: 50998919

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3990927
• LogD (pH = 7.4): -2.3987708
• Log P: 0.01636236
• Molar Refractivity: 45.4253 cm^3
• Polarizability: 12.938409 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%