methyl 2-(1-methylcarbamimidamido)acetate

• ChemBase ID: 126738
• Molecular Formular: C5H11N3O2
• Molecular Mass: 145.15974
• Monoisotopic Mass: 145.08512661
• SMILES: O=C(OC)CN(C(=N)N)C
• Canonical SMILES: CN(C(=N)N)CC(=O)OC
• InChI: InChI=1S/C5H11N3O2/c1-8(5(6)7)3-4(9)10-2/h3H2,1-2H3,(H3,6,7)
• InChIKey: JQIVVNGNZVUVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 341553-87-5
• PubChem SID: 162221066
• PubChem CID: 11686929
• Chemspider ID: 9861656
• Wikipedia Title: Creatine_methyl_ester

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4887555
• LogD (pH = 7.4): -3.4825647
• Log P: -1.0733762
• Molar Refractivity: 46.7818 cm^3
• Polarizability: 13.792821 Å^3
• Polar Surface Area: 79.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true