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

• ChemBase ID: 246060
• Molecular Formular: C7H11ClN2O3
• Molecular Mass: 206.62684
• Monoisotopic Mass: 206.0458199
• SMILES: c1(noc(c1)CN(C)C)C(=O)O.Cl
• Canonical SMILES: CN(Cc1onc(c1)C(=O)O)C.Cl
• InChI: InChI=1S/C7H10N2O3.ClH/c1-9(2)4-5-3-6(7(10)11)8-12-5;/h3H,4H2,1-2H3,(H,10,11);1H
• InChIKey: IXUHHRRTQBBWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144207
• PubChem SID: 164301970
• PubChem CID: 71757866

CALCULATED PROPERTIES

• Acid pKa: 3.7064085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4500365
• LogD (pH = 7.4): -2.6234305
• Log P: -2.452655
• Molar Refractivity: 42.8044 cm^3
• Polarizability: 15.807575 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -2.089

Product Information

• Purity: 95%