5-[(dipropylamino)methyl]-1,2-oxazole-3-carboxylic acid hydrochloride

• ChemBase ID: 238891
• Molecular Formular: C11H19ClN2O3
• Molecular Mass: 262.73316
• Monoisotopic Mass: 262.10842016
• SMILES: c1(noc(c1)CN(CCC)CCC)C(=O)O.Cl
• Canonical SMILES: CCCN(Cc1onc(c1)C(=O)O)CCC.Cl
• InChI: InChI=1S/C11H18N2O3.ClH/c1-3-5-13(6-4-2)8-9-7-10(11(14)15)12-16-9;/h7H,3-6,8H2,1-2H3,(H,14,15);1H
• InChIKey: CSFGESDLZHILCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dipropylamino)methyl]-1,2-oxazole-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-[(dipropylamino)methyl]-1,2-oxazole-3-carboxylic acid hydrochloride
• Synonyms: 5-[(dipropylamino)methyl]-1,2-oxazole-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378650
• PubChem SID: 164294801
• PubChem CID: 71756258

CALCULATED PROPERTIES

• Acid pKa: 3.706835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73196614
• LogD (pH = 7.4): -0.74323416
• Log P: -0.72851783
• Molar Refractivity: 61.3496 cm^3
• Polarizability: 23.106728 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.027

Product Information

• Purity: 95%