ethyl 2-(1-methylcarbamimidamido)acetate

• ChemBase ID: 126737
• Molecular Formular: C6H13N3O2
• Molecular Mass: 159.18632
• Monoisotopic Mass: 159.10077667
• SMILES: O=C(OCC)CN(C(=N)N)C
• Canonical SMILES: CN(C(=N)N)CC(=O)OCC
• InChI: InChI=1S/C6H13N3O2/c1-3-11-5(10)4-9(2)6(7)8/h3-4H2,1-2H3,(H3,7,8)
• InChIKey: UFUWQSYRGLMLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-methylcarbamimidamido)acetate
• IUPAC Traditional name: creatine ethyl ester
• Synonyms: Creatine ethyl ester

Database IDs

• CAS Number: 15366-29-7
• PubChem SID: 162221065
• PubChem CID: 10197817
• Chemspider ID: 8373317
• Wikipedia Title: Creatine_ethyl_ester

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1319358
• LogD (pH = 7.4): -3.12485
• Log P: -0.71656823
• Molar Refractivity: 51.5304 cm^3
• Polarizability: 15.613752 Å^3
• Polar Surface Area: 79.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 2.67, 11.2, 6