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

• ChemBase ID: 265043
• Molecular Formular: C7H15N3O
• Molecular Mass: 157.2135
• Monoisotopic Mass: 157.12151212
• SMILES: N1(CC(=O)N)CCCNCC1
• Canonical SMILES: NC(=O)CN1CCNCCC1
• InChI: InChI=1S/C7H15N3O/c8-7(11)6-10-4-1-2-9-3-5-10/h9H,1-6H2,(H2,8,11)
• InChIKey: TUDVAMWISALGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040658
• PubChem SID: 164320953
• PubChem CID: 16228720

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

• Hydrophobicity(logP): -1.075

Product Information

• Purity: 95%