morpholine-3-carboxylic acid

• ChemBase ID: 180138
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C1(C(=O)O)NCCOC1
• Canonical SMILES: OC(=O)C1COCCN1
• InChI: InChI=1S/C5H9NO3/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
• InChIKey: JUNOWSHJELIDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: morpholine-3-carboxylic acid; (2-methanesulfonylethyl)(methyl)amine
• IUPAC Traditional name: morpholine-3-carboxylic acid; (2-methanesulfonylethyl)(methyl)amine
• Synonyms: 3-Morpholine carboxylic acid; Morpholine-3-carboxylic acid; 3-MORPHOLINECARBOXYLIC ACID; 2-(Methylamino)-1-(methylsulfonyl)ethane

Database IDs

• CAS Number: 77873-76-8; 202198-18-3
• MDL Number: MFCD08752601
• PubChem SID: 164236048
• PubChem CID: 3340152

CALCULATED PROPERTIES

• Acid pKa: 1.6145817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.189312
• LogD (pH = 7.4): -3.21798
• Log P: -3.189153
• Molar Refractivity: 29.5978 cm^3
• Polarizability: 12.049111 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%