N-(6-acetamidohexyl)acetamide

• ChemBase ID: 150523
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: CC(=O)NCCCCCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCCCCNC(=O)C
• InChI: InChI=1S/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)
• InChIKey: BNQSTAOJRULKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-acetamidohexyl)acetamide
• IUPAC Traditional name: N-(6-acetamidohexyl)acetamide
• Synonyms: HMBA; N,N′-Diacetyl-1,6-hexanediamine; N,N′-Hexamethylene bis(acetamide); N,N'-Diacetyl-1,6-diaminohexane; N,N'-Diacetyl-1,6-hexanediamine; N,N'-Hexamethylenebis(acetamide); N,N'-(Hexane-1,6-diyl)diacetamide; N,N′-二乙酰基-1,6-己二胺; N,N′-六亚甲基双乙酰胺; N,N'-二乙酰基-1,6-二氨基己烷

Database IDs

• CAS Number: 3073-59-4
• MDL Number: MFCD00008684
• Beilstein Number: 1775764
• PubChem SID: 162244684; 24853423
• PubChem CID: 3616

CALCULATED PROPERTIES

• Acid pKa: 15.910386
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.31828985
• LogD (pH = 7.4): -0.31828973
• Log P: -0.31828973
• Molar Refractivity: 55.4682 cm^3
• Polarizability: 21.578531 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-129°C; 128-129 °C(lit.)

Safety Information

• RTECS: AC2976200
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%; 98+%
• Linear Formula: CH3CONH(CH2)6NHCOCH3

DETAILS

Sigma Aldrich - 224235

Packaging
10 g in glass bottle
50 g in poly bottle