N-{3-[bis(2-hydroxyethyl)amino]phenyl}acetamide

• ChemBase ID: 144684
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: CC(=O)Nc1cccc(c1)N(CCO)CCO
• Canonical SMILES: OCCN(c1cccc(c1)NC(=O)C)CCO
• InChI: InChI=1S/C12H18N2O3/c1-10(17)13-11-3-2-4-12(9-11)14(5-7-15)6-8-16/h2-4,9,15-16H,5-8H2,1H3,(H,13,17)
• InChIKey: BPAFLIGSSPTQHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[bis(2-hydroxyethyl)amino]phenyl}acetamide
• IUPAC Traditional name: N-{3-[bis(2-hydroxyethyl)amino]phenyl}acetamide
• Synonyms: N-(3-Bis(2-hydroxyethylamino)phenyl)acetamide; N-(3-双(2-羟乙基氨基)苯基)乙酰胺

Database IDs

• CAS Number: 92-02-4
• EC Number: 202-117-4
• MDL Number: MFCD00035867
• PubChem SID: 162238896; 24879582
• PubChem CID: 66690

CALCULATED PROPERTIES

• Acid pKa: 14.230382
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.061218686
• LogD (pH = 7.4): -0.06120423
• Log P: -0.061203983
• Molar Refractivity: 67.9342 cm^3
• Polarizability: 24.971104 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-115 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: CH3C(O)NHC6H4N(CH2CH2OH)2

DETAILS

Sigma Aldrich - 556777

Packaging
25 g in glass bottle