3-hydroxy-4-[(2-hydroxypropyl)amino]-1λ6-thiolane-1,1-dione; oxalic acid

• ChemBase ID: 235629
• Molecular Formular: C9H17NO8S
• Molecular Mass: 299.29818
• Monoisotopic Mass: 299.06748751
• SMILES: S1(=O)(=O)CC(C(C1)O)NCC(O)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CC(CNC1CS(=O)(=O)CC1O)O
• InChI: InChI=1S/C7H15NO4S.C2H2O4/c1-5(9)2-8-6-3-13(11,12)4-7(6)10;3-1(4)2(5)6/h5-10H,2-4H2,1H3;(H,3,4)(H,5,6)
• InChIKey: RRBLBCWDWADPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-[(2-hydroxypropyl)amino]-1λ^6-thiolane-1,1-dione; oxalic acid
• IUPAC Traditional name: 3-hydroxy-4-[(2-hydroxypropyl)amino]-1λ^6-thiolane-1,1-dione; oxalic acid
• Synonyms: 3-hydroxy-4-[(2-hydroxypropyl)amino]-1$l^{6}-thiolane-1,1-dione; oxalic acid

Database IDs

• MDL Number: MFCD22196418
• PubChem SID: 164291539
• PubChem CID: 71755548

CALCULATED PROPERTIES

• Acid pKa: 13.709203
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.6615453
• LogD (pH = 7.4): -2.945683
• Log P: -2.3766165
• Molar Refractivity: 46.639 cm^3
• Polarizability: 19.950472 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.779

Product Information

• Purity: 95%