3-(dibutylamino)propyl 4-nitrobenzoate hydrochloride

• ChemBase ID: 166980
• Molecular Formular: C18H29ClN2O4
• Molecular Mass: 372.88686
• Monoisotopic Mass: 372.1815851
• SMILES: c1c(ccc(c1)C(=O)OCCCN(CCCC)CCCC)[N+](=O)[O-].Cl
• Canonical SMILES: CCCCN(CCCC)CCCOC(=O)c1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C18H28N2O4.ClH/c1-3-5-12-19(13-6-4-2)14-7-15-24-18(21)16-8-10-17(11-9-16)20(22)23;/h8-11H,3-7,12-15H2,1-2H3;1H
• InChIKey: JFGSAWGNHBLSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dibutylamino)propyl 4-nitrobenzoate hydrochloride
• IUPAC Traditional name: 3-(dibutylamino)propyl 4-nitrobenzoate hydrochloride
• Synonyms: 3-(Dibutylamino)-1-propanol 1-(4-Nitrobenzoate) Hydrochloride; N,N-Di-n-butyl-N-3-[4-nitrobenzoyloxy)propyl]ammonium Chloride

Database IDs

• CAS Number: 1246819-71-5
• PubChem SID: 162261113
• PubChem CID: 71315940

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1538143
• LogD (pH = 7.4): 1.652578
• Log P: 4.6431093
• Molar Refractivity: 96.0397 cm^3
• Polarizability: 36.55134 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 123-126°C

Safety Information

• Storage Condition: Refrigerator