N,N-dimethylundecanamine oxide

• ChemBase ID: 5287
• Molecular Formular: C13H29NO
• Molecular Mass: 215.37546
• Monoisotopic Mass: 215.22491455
• SMILES: [N+]([O-])(C)(C)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCC[N+](C)(C)[O-]
• InChI: InChI=1S/C13H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(2,3)15/h4-13H2,1-3H3
• InChIKey: OZHBUVQCJMARBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethylundecanamine oxide
• IUPAC Traditional name: N,N-dimethylundecanamine oxide
• Synonyms: N,N-Dimethylundecylamine N-oxide; UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE; N,N-二甲基十一烷基胺 N-氧化物

Database IDs

• CAS Number: 15178-71-9
• MDL Number: MFCD00144984
• Beilstein Number: 2355011
• PubChem SID: 99444117; 160968716; 24866138; 24863903
• PubChem CID: 4112111

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.5016286
• Log P: 3.501674
• Molar Refractivity: 68.1136 cm^3
• Polarizability: 26.340405 Å^3
• Polar Surface Area: 26.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4982197

ALOGPS 2.1

• Log P: 1.78
• LOG S: -5.88
• Solubility (Water): 2.84e-04 g/l

PROPERTIES

Physical Property

• Melting Point: 129-131 °C(lit.)

Safety Information

• 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

Product Information

• Purity: ≥98.0% (NT); 97%
• Description: non-ionic
• Impurities: ≤0.03% peroxides (as H2O2)
• Cation Traces: Ca: ≤500 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤50 mg/kg; Mn: ≤5 mg/kg; Na: ≤500 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤200 mg/kg
• Linear Formula: CH3(CH2)10N(O)(CH3)2

DETAILS

DrugBank - DB07646

Drug information: experimental