2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-3-phenylpropanoic acid

• ChemBase ID: 39781
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S1(=O)(=O)CCN(C(C(=O)O)Cc2ccccc2)CC1
• Canonical SMILES: OC(=O)C(N1CCS(=O)(=O)CC1)Cc1ccccc1
• InChI: InChI=1S/C13H17NO4S/c15-13(16)12(10-11-4-2-1-3-5-11)14-6-8-19(17,18)9-7-14/h1-5,12H,6-10H2,(H,15,16)
• InChIKey: UDDLQGMQPCGTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-3-phenylpropanoic acid; 2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-3-phenylpropanoic acid; 2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)-3-phenylpropanoic acid
• Synonyms: 2-(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-3-phenylpropanoic acid

Database IDs

• CAS Number: 100610-68-2
• MDL Number: MFCD02186946
• PubChem SID: 161003088
• PubChem CID: 2765893

CALCULATED PROPERTIES

• Acid pKa: 1.1764965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1722504
• LogD (pH = 7.4): -2.6897678
• Log P: -0.38604394
• Molar Refractivity: 70.7874 cm^3
• Polarizability: 28.74039 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%