ethyl 4-carbamimidamidobenzoate

• ChemBase ID: 117541
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: C(=N)(Nc1ccc(C(=O)OCC)cc1)N
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=N)N
• InChI: InChI=1S/C10H13N3O2/c1-2-15-9(14)7-3-5-8(6-4-7)13-10(11)12/h3-6H,2H2,1H3,(H4,11,12,13)
• InChIKey: WCBGYTIRMLODMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-carbamimidamidobenzoate
• IUPAC Traditional name: ethyl 4-carbamimidamidobenzoate
• Synonyms: ethyl 4-{[amino(imino)methyl]amino}benzoate

Database IDs

• CAS Number: 15639-51-7
• MDL Number: MFCD16653182
• PubChem SID: 162102490
• PubChem CID: 32467

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.097468
• LogD (pH = 7.4): -0.6420346
• Log P: 1.3075237
• Molar Refractivity: 68.9657 cm^3
• Polarizability: 21.443518 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.625

Product Information

• Purity: 95+%