ethyl 6-(1,4-diazepan-1-yl)pyridine-3-carboxylate

• ChemBase ID: 265174
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(ncc(C(=O)OCC)cc1)N1CCCNCC1
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCNCCC1
• InChI: InChI=1S/C13H19N3O2/c1-2-18-13(17)11-4-5-12(15-10-11)16-8-3-6-14-7-9-16/h4-5,10,14H,2-3,6-9H2,1H3
• InChIKey: SBGWSGCOWAHBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(1,4-diazepan-1-yl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-(1,4-diazepan-1-yl)pyridine-3-carboxylate
• Synonyms: ethyl 6-(1,4-diazepan-1-yl)pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD09733024
• PubChem SID: 164321084
• PubChem CID: 16786274

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8391205
• LogD (pH = 7.4): -0.7872485
• Log P: 1.3423911
• Molar Refractivity: 71.0379 cm^3
• Polarizability: 26.84181 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.336

Product Information

• Purity: 95%