2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 268367
• Molecular Formular: C9H11N3O3S
• Molecular Mass: 241.26694
• Monoisotopic Mass: 241.05211223
• SMILES: c1(N2C(=O)NCCC2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)N1CCCNC1=O
• InChI: InChI=1S/C9H11N3O3S/c13-7(14)4-6-5-16-9(11-6)12-3-1-2-10-8(12)15/h5H,1-4H2,(H,10,15)(H,13,14)
• InChIKey: GTEHCDMYEPGQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD16066314
• PubChem SID: 164324277
• PubChem CID: 47003296

CALCULATED PROPERTIES

• Acid pKa: 3.8600738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4240113
• LogD (pH = 7.4): -3.013552
• Log P: 0.22022898
• Molar Refractivity: 56.124 cm^3
• Polarizability: 21.49065 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.706

Product Information

• Purity: 95%