N-{6-[(1-hydroxyethylidene)amino]hexyl}ethanimidic acid

• ChemBase ID: 104832
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C/C(=N/CCCCCC/N=C(/C)\O)/O
• Canonical SMILES: C/C(=N/CCCCCC/N=C(\O)/C)/O
• 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-[(1-hydroxyethylidene)amino]hexyl}ethanimidic acid
• IUPAC Traditional name: N-{6-[(1-hydroxyethylidene)amino]hexyl}ethanimidic acid
• Synonyms: N,N'-Diacetyl-1,6-hexanediamine; N,N'-HEXAMETHYLENE-bis-ACETAMIDE

Database IDs

• CAS Number: 3073-59-4
• PubChem SID: 162091778
• PubChem CID: 3616

CALCULATED PROPERTIES

• Acid pKa: 7.8533964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7106792
• LogD (pH = 7.4): 1.133079
• Log P: 1.3209186
• Molar Refractivity: 56.5116 cm^3
• Polarizability: 21.493576 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AC2976200

DETAILS

MP Biomedicals - 02157358

(N,N′-Diacetyl-1,6-hexanediamine)