4-benzylmorpholine-2-carboxylic acid hydrochloride

• ChemBase ID: 66844
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: N1(CC(OCC1)C(=O)O)Cc1ccccc1.Cl
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c14-12(15)11-9-13(6-7-16-11)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,14,15);1H
• InChIKey: CEDXMALCJZSQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylmorpholine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-benzylmorpholine-2-carboxylic acid hydrochloride
• Synonyms: 4-Benzyl-2-carboxymorpholine hydrochloride; 4-Benzylmorpholine-2-carboxylic acid hydrochloride; 4-Benzyl-2-morpholinecarboxylic acid hydrochloride

Database IDs

• CAS Number: 135072-15-0
• MDL Number: MFCD02682031
• PubChem SID: 162032580
• PubChem CID: 2776352

CALCULATED PROPERTIES

• Acid pKa: 3.107648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2988372
• LogD (pH = 7.4): -1.5454015
• Log P: -1.2986772
• Molar Refractivity: 59.5051 cm^3
• Polarizability: 23.383488 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-248°C; 253 - 255°C
• Hydrophobicity(logP): -0.784

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 90%; 95%; 95+%