2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]acetic acid dihydrochloride

• ChemBase ID: 270839
• Molecular Formular: C7H12Cl2N2O2S
• Molecular Mass: 259.15338
• Monoisotopic Mass: 257.99965399
• SMILES: n1c(CC(=O)O)csc1CCN.Cl.Cl
• Canonical SMILES: NCCc1scc(n1)CC(=O)O.Cl.Cl
• InChI: InChI=1S/C7H10N2O2S.2ClH/c8-2-1-6-9-5(4-12-6)3-7(10)11;;/h4H,1-3,8H2,(H,10,11);2*1H
• InChIKey: VJSHLVKUJKKFSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977002
• PubChem SID: 164326749
• PubChem CID: 50988418

CALCULATED PROPERTIES

• Acid pKa: 3.9910684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1821425
• LogD (pH = 7.4): -2.1749988
• Log P: -2.1727505
• Molar Refractivity: 44.7018 cm^3
• Polarizability: 17.517166 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): -3.221

Product Information

• Purity: 95%