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

• ChemBase ID: 254954
• Molecular Formular: C8H18Cl2N2O2
• Molecular Mass: 245.14672
• Monoisotopic Mass: 244.07453319
• SMILES: N1(CC(=O)OC)CCCNCC1.Cl.Cl
• Canonical SMILES: COC(=O)CN1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C8H16N2O2.2ClH/c1-12-8(11)7-10-5-2-3-9-4-6-10;;/h9H,2-7H2,1H3;2*1H
• InChIKey: FBKZRHCBLTVLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863849
• PubChem SID: 164310864
• PubChem CID: 43810519

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.026837
• LogD (pH = 7.4): -3.175791
• Log P: -0.6619218
• Molar Refractivity: 46.4626 cm^3
• Polarizability: 18.562765 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 0.048

Product Information

• Purity: 95%