5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxylic acid hydrochloride

• ChemBase ID: 35345
• Molecular Formular: C9H13ClN2O4
• Molecular Mass: 248.66352
• Monoisotopic Mass: 248.05638459
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1noc(c1)CN1CCOCC1.Cl
• InChI: InChI=1S/C9H12N2O4.ClH/c12-9(13)8-5-7(15-10-8)6-11-1-3-14-4-2-11;/h5H,1-4,6H2,(H,12,13);1H
• InChIKey: OOOBOQOTQIVUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxylic acid hydrochloride
• Synonyms: 5-(morpholinomethyl)isoxazole-3-carboxylic acid hydrochloride; 5-(Morpholin-4-ylmethyl)isoxazole-3-carboxylic acid hydrochloride

Database IDs

• CAS Number: 944450-97-9
• MDL Number: MFCD08277061
• PubChem SID: 160998652
• PubChem CID: 17389572

CALCULATED PROPERTIES

• Acid pKa: 3.617129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9117113
• LogD (pH = 7.4): -3.171611
• Log P: -1.782067
• Molar Refractivity: 51.8789 cm^3
• Polarizability: 19.497635 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%