2-(morpholin-3-yl)acetic acid

• ChemBase ID: 118540
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(C(=O)O)C1NCCOC1
• Canonical SMILES: OC(=O)CC1COCCN1
• InChI: InChI=1S/C6H11NO3/c8-6(9)3-5-4-10-2-1-7-5/h5,7H,1-4H2,(H,8,9)
• InChIKey: FOXWWHUTFBNJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-3-yl)acetic acid
• IUPAC Traditional name: morpholin-3-ylacetic acid
• Synonyms: 2-(morpholin-3-yl)acetic acid; morpholin-3-ylacetic acid hydrochloride; MORPHOLIN-3-YL-ACETIC ACID

Database IDs

• CAS Number: 86236-84-2
• MDL Number: MFCD11506159; MFCD03426090
• PubChem SID: 162102606
• PubChem CID: 11423664

CALCULATED PROPERTIES

• Acid pKa: 3.5490909
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.106759
• LogD (pH = 7.4): -3.134502
• Log P: -3.1049268
• Molar Refractivity: 34.2221 cm^3
• Polarizability: 13.865244 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Partition Coefficient: -0.821
• Hydrophobicity(logP): -2.923

Product Information

• Purity: 95%; 95+%; 98%
• Salt Data: HCl