bis[(dimethyl-1,2-oxazol-4-yl)methyl]amine hydrochloride

• ChemBase ID: 277141
• Molecular Formular: C12H18ClN3O2
• Molecular Mass: 271.74322
• Monoisotopic Mass: 271.10875451
• SMILES: c1(c(onc1C)C)CNCc1c(onc1C)C.Cl
• Canonical SMILES: Cc1onc(c1CNCc1c(C)noc1C)C.Cl
• InChI: InChI=1S/C12H17N3O2.ClH/c1-7-11(9(3)16-14-7)5-13-6-12-8(2)15-17-10(12)4;/h13H,5-6H2,1-4H3;1H
• InChIKey: CULWAOAGHFBWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(dimethyl-1,2-oxazol-4-yl)methyl]amine hydrochloride
• IUPAC Traditional name: bis[(dimethyl-1,2-oxazol-4-yl)methyl]amine hydrochloride
• Synonyms: bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD19686337
• PubChem SID: 164333051
• PubChem CID: 54594513

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.331922
• LogD (pH = 7.4): 0.29415327
• Log P: 0.64702153
• Molar Refractivity: 66.285 cm^3
• Polarizability: 24.172834 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): -0.498

Product Information

• Purity: 95%