(2S,3R)-2-methylmorpholine-3-carboxylic acid

• ChemBase ID: 795669
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: [C@@H]1([C@@H](OCCN1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1NCCO[C@H]1C
• InChI: InChI=1S/C6H11NO3/c1-4-5(6(8)9)7-2-3-10-4/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5+/m0/s1
• InChIKey: FTVXLBDGIPTBCP-CRCLSJGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-methylmorpholine-3-carboxylic acid
• IUPAC Traditional name: (2S,3R)-2-methylmorpholine-3-carboxylic acid
• Synonyms: (2S,3R)-2-MethylMorpholine-3-carboxylic acid

Database IDs

• CAS Number: 1268475-20-2

CALCULATED PROPERTIES

• Acid pKa: 1.7496595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7728202
• LogD (pH = 7.4): -2.7934468
• Log P: -2.7727735
• Molar Refractivity: 34.0166 cm^3
• Polarizability: 13.865244 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%