ethyl 4-(4-methyl-1,4-diazepan-1-yl)benzoate

• ChemBase ID: 92199
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: O(CC)C(=O)c1ccc(cc1)N1CCCN(CC1)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1CCCN(CC1)C
• InChI: InChI=1S/C15H22N2O2/c1-3-19-15(18)13-5-7-14(8-6-13)17-10-4-9-16(2)11-12-17/h5-8H,3-4,9-12H2,1-2H3
• InChIKey: WCMMLZOWJXPOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-methyl-1,4-diazepan-1-yl)benzoate
• IUPAC Traditional name: ethyl 4-(4-methyl-1,4-diazepan-1-yl)benzoate
• Synonyms: ethyl 4-(4-methylperhydro-1,4-diazepin-1-yl)benzoate; Ethyl 4-(4-methyl-1,4-diazepan-1-yl)benzoate 97%

Database IDs

• CAS Number: 892502-26-0
• MDL Number: MFCD08690318
• PubChem SID: 162078897
• PubChem CID: 18525906

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6891226
• LogD (pH = 7.4): 1.010839
• Log P: 2.3486538
• Molar Refractivity: 78.176 cm^3
• Polarizability: 29.573082 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%