2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}acetic acid

• ChemBase ID: 11498
• Molecular Formular: C8H13NO4S
• Molecular Mass: 219.25812
• Monoisotopic Mass: 219.0565289
• SMILES: N1(C(=O)CSCC(=O)O)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CSCC(=O)O
• InChI: InChI=1S/C8H13NO4S/c10-7(5-14-6-8(11)12)9-1-3-13-4-2-9/h1-6H2,(H,11,12)
• InChIKey: ULQYCYTYVTVVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}acetic acid
• Synonyms: (2-Morpholin-4-yl-2-oxo-ethylsulfanyl)-acetic acid; [(2-morpholin-4-yl-2-oxoethyl)thio]acetic acid

Database IDs

• CAS Number: 62770-06-3
• MDL Number: MFCD03042178
• PubChem SID: 160974805
• PubChem CID: 752696

CALCULATED PROPERTIES

• Acid pKa: 4.0581274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4749732
• LogD (pH = 7.4): -4.145999
• Log P: -1.0212126
• Molar Refractivity: 52.0462 cm^3
• Polarizability: 20.361038 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.425

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%