N-{4-[(3-aminopropyl)amino]butyl}acetamide dihydrochloride

• ChemBase ID: 130747
• Molecular Formular: C9H23Cl2N3O
• Molecular Mass: 260.20442
• Monoisotopic Mass: 259.12181773
• SMILES: CC(=O)NCCCCNCCCN.Cl.Cl
• Canonical SMILES: NCCCNCCCCNC(=O)C.Cl.Cl
• InChI: InChI=1S/C9H21N3O.2ClH/c1-9(13)12-8-3-2-6-11-7-4-5-10;;/h11H,2-8,10H2,1H3,(H,12,13);2*1H
• InChIKey: BWGUIRARVGYOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(3-aminopropyl)amino]butyl}acetamide dihydrochloride
• IUPAC Traditional name: N8-acetylspermidine dihydrochloride
• Synonyms: N8-Acetylspermidine dihydrochloride; N8-乙酰基亚精胺 二盐酸盐

Database IDs

• CAS Number: 34450-15-2
• MDL Number: MFCD00058263
• Beilstein Number: 3698131
• PubChem SID: 162225025
• PubChem CID: 214847

CALCULATED PROPERTIES

• Acid pKa: 16.529835
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -7.144058
• LogD (pH = 7.4): -5.194522
• Log P: -1.3307173
• Molar Refractivity: 54.4122 cm^3
• Polarizability: 21.567015 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, almost colorless

Safety Information

• RTECS: AB4413000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C9H21N3O · 2HCl