ethyl 2-(1,4-diazepan-1-yl)acetate dihydrochloride

• ChemBase ID: 255158
• Molecular Formular: C9H20Cl2N2O2
• Molecular Mass: 259.1733
• Monoisotopic Mass: 258.09018325
• SMILES: N1(CC(=O)OCC)CCCNCC1.Cl.Cl
• Canonical SMILES: CCOC(=O)CN1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C9H18N2O2.2ClH/c1-2-13-9(12)8-11-6-3-4-10-5-7-11;;/h10H,2-8H2,1H3;2*1H
• InChIKey: WCMOMHYTQOTCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1,4-diazepan-1-yl)acetate dihydrochloride
• IUPAC Traditional name: ethyl 2-(1,4-diazepan-1-yl)acetate dihydrochloride
• Synonyms: ethyl 1,4-diazepan-1-ylacetate dihydrochloride

Database IDs

• MDL Number: MFCD09971458
• PubChem SID: 164311068
• PubChem CID: 42933718

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.651895
• LogD (pH = 7.4): -2.8185272
• Log P: -0.30511382
• Molar Refractivity: 51.2112 cm^3
• Polarizability: 20.40019 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.577

Product Information

• Purity: 95%