2-(1,4-diazepan-1-yl)acetamide dihydrochloride

• ChemBase ID: 258745
• Molecular Formular: C7H17Cl2N3O
• Molecular Mass: 230.13538
• Monoisotopic Mass: 229.07486754
• SMILES: N1(CC(=O)N)CCCNCC1.Cl.Cl
• Canonical SMILES: NC(=O)CN1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C7H15N3O.2ClH/c8-7(11)6-10-4-1-2-9-3-5-10;;/h9H,1-6H2,(H2,8,11);2*1H
• InChIKey: OHUOXVCMCOMVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11802520
• PubChem SID: 164314655
• PubChem CID: 42937259

CALCULATED PROPERTIES

• Acid pKa: 16.49784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.366084
• LogD (pH = 7.4): -3.8959613
• Log P: -1.6147585
• Molar Refractivity: 43.5157 cm^3
• Polarizability: 17.160337 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -1.075

Product Information

• Purity: 95%