3-(morpholin-4-yl)propanoic acid

• ChemBase ID: 17534
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(CCN1CCOCC1)O
• Canonical SMILES: OC(=O)CCN1CCOCC1
• InChI: InChI=1S/C7H13NO3/c9-7(10)1-2-8-3-5-11-6-4-8/h1-6H2,(H,9,10)
• InChIKey: YUYHRSGXZZVNMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(morpholin-4-yl)propanoic acid
• Synonyms: 3-Morpholin-4-yl-propionic acid; 3-morpholin-4-ylpropanoic acid; 3-Morpholin-4-yl-propionic acid hydrochloride

Database IDs

• CAS Number: 4497-04-5; 6319-95-5
• MDL Number: MFCD02089311; MFCD00810444
• PubChem SID: 160980841
• PubChem CID: 410813

CALCULATED PROPERTIES

• Acid pKa: 3.5837343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9740157
• LogD (pH = 7.4): -3.1201656
• Log P: -2.9762132
• Molar Refractivity: 39.8466 cm^3
• Polarizability: 15.687127 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.674

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl