4-methylmorpholine-2-carboxylic acid hydrochloride

• ChemBase ID: 269540
• Molecular Formular: C6H12ClNO3
• Molecular Mass: 181.61738
• Monoisotopic Mass: 181.05057093
• SMILES: C1(C(=O)O)CN(CCO1)C.Cl
• Canonical SMILES: CN1CC(OCC1)C(=O)O.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c1-7-2-3-10-5(4-7)6(8)9;/h5H,2-4H2,1H3,(H,8,9);1H
• InChIKey: HWHCYNGGRABGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylmorpholine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-methylmorpholine-2-carboxylic acid hydrochloride
• Synonyms: 4-methylmorpholine-2-carboxylic acid hydrochloride; 2-CARBOXY-4-METHYL-MORPHOLINE HCL

Database IDs

• CAS Number: 841274-05-3
• MDL Number: MFCD06738959
• PubChem SID: 164325450
• PubChem CID: 45480217

CALCULATED PROPERTIES

• Acid pKa: 3.0038078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0332603
• LogD (pH = 7.4): -3.2685175
• Log P: -3.0326343
• Molar Refractivity: 34.8925 cm^3
• Polarizability: 13.865244 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): -2.497

Product Information

• Purity: 95%; 98%