N-(4-aminobutyl)acetamide hydrochloride

• ChemBase ID: 144583
• Molecular Formular: C6H15ClN2O
• Molecular Mass: 166.6491
• Monoisotopic Mass: 166.08729079
• SMILES: CC(=O)NCCCCN.Cl
• Canonical SMILES: NCCCCNC(=O)C.Cl
• InChI: InChI=1S/C6H14N2O.ClH/c1-6(9)8-5-3-2-4-7;/h2-5,7H2,1H3,(H,8,9);1H
• InChIKey: XBECFEJUQZXMFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminobutyl)acetamide hydrochloride
• IUPAC Traditional name: acetylputrescine hydrochloride
• Synonyms: N-Acetylputrescine hydrochloride; N-(4-氨基丁基)-乙酰胺 盐酸盐

Database IDs

• CAS Number: 18233-70-0
• MDL Number: MFCD00058264
• PubChem SID: 162238795; 24891364
• PubChem CID: 12471560

CALCULATED PROPERTIES

• Acid pKa: 16.482677
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.0413055
• LogD (pH = 7.4): -3.419178
• Log P: -1.0262736
• Molar Refractivity: 36.8224 cm^3
• Polarizability: 14.517068 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (TLC)
• Empirical Formula (Hill Notation): C6H14N2O · HCl

DETAILS

Sigma Aldrich - A8784

Packaging
25 mg in poly bottle