ethyl 3-amino-4-(cyclohexylamino)benzoate

• ChemBase ID: 49735
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C(=O)(c1cc(c(NC2CCCCC2)cc1)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)NC1CCCCC1
• InChI: InChI=1S/C15H22N2O2/c1-2-19-15(18)11-8-9-14(13(16)10-11)17-12-6-4-3-5-7-12/h8-10,12,17H,2-7,16H2,1H3
• InChIKey: UJHBVMHOBZBWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(cyclohexylamino)benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(cyclohexylamino)benzoate
• Synonyms: Ethyl 3-amino-4-(cyclohexylamino)benzoate; Ferrostatin-1 (Fer-1)

Database IDs

• CAS Number: 347174-05-4
• MDL Number: MFCD08072959
• PubChem SID: 162054498
• PubChem CID: 4068248

CALCULATED PROPERTIES

• Acid pKa: 19.708387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.769158
• LogD (pH = 7.4): 2.7765582
• Log P: 2.7766535
• Molar Refractivity: 78.7403 cm^3
• Polarizability: 29.1877 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Pharmacology Properties

• Target: Ferroptosis

Product Information

• Salt Data: Free Base