4-methylmorpholine-3-carboxylic acid hydrochloride

• ChemBase ID: 245839
• Molecular Formular: C6H12ClNO3
• Molecular Mass: 181.61738
• Monoisotopic Mass: 181.05057093
• SMILES: C1(N(CCOC1)C)C(=O)O.Cl
• Canonical SMILES: CN1CCOCC1C(=O)O.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c1-7-2-3-10-4-5(7)6(8)9;/h5H,2-4H2,1H3,(H,8,9);1H
• InChIKey: NFUYTVFVCSMTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylmorpholine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-methylmorpholine-3-carboxylic acid hydrochloride
• Synonyms: 4-methylmorpholine-3-carboxylic acid hydrochloride; 3-CARBOXY-4-METHYL-MORPHOLINE HCL

Database IDs

• CAS Number: 1240518-90-4
• MDL Number: MFCD06738943
• PubChem SID: 164301749
• PubChem CID: 53408019

CALCULATED PROPERTIES

• Acid pKa: 2.8672523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.577548
• LogD (pH = 7.4): -3.3540387
• Log P: -2.5528836
• 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

• Hydrophobicity(logP): -0.675

Product Information

• Purity: 95%; 98%