4-benzyl-2-methylmorpholine-2-carboxylic acid hydrochloride

• ChemBase ID: 62002
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: C1(C(=O)O)(CN(Cc2ccccc2)CCO1)C.Cl
• Canonical SMILES: OC(=O)C1(C)OCCN(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c1-13(12(15)16)10-14(7-8-17-13)9-11-5-3-2-4-6-11;/h2-6H,7-10H2,1H3,(H,15,16);1H
• InChIKey: OGSQKWXQUXCUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-2-methylmorpholine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-benzyl-2-methylmorpholine-2-carboxylic acid hydrochloride
• Synonyms: 4-Benzyl-2-methyl-morpholine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD21605774
• PubChem SID: 162027741
• PubChem CID: 71298539

CALCULATED PROPERTIES

• Acid pKa: 3.1282408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8879885
• LogD (pH = 7.4): -1.0351275
• Log P: -0.88964
• Molar Refractivity: 64.2184 cm^3
• Polarizability: 25.221172 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false