2-{[(2-ethyl-1,3-thiazol-5-yl)methyl]amino}acetic acid dihydrochloride

• ChemBase ID: 286415
• Molecular Formular: C8H14Cl2N2O2S
• Molecular Mass: 273.17996
• Monoisotopic Mass: 272.01530406
• SMILES: n1c(sc(c1)CNCC(=O)O)CC.Cl.Cl
• Canonical SMILES: CCc1ncc(s1)CNCC(=O)O.Cl.Cl
• InChI: InChI=1S/C8H12N2O2S.2ClH/c1-2-7-10-4-6(13-7)3-9-5-8(11)12;;/h4,9H,2-3,5H2,1H3,(H,11,12);2*1H
• InChIKey: WUBUADZUSJGXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-ethyl-1,3-thiazol-5-yl)methyl]amino}acetic acid dihydrochloride
• IUPAC Traditional name: {[(2-ethyl-1,3-thiazol-5-yl)methyl]amino}acetic acid dihydrochloride
• Synonyms: 2-{[(2-ethyl-1,3-thiazol-5-yl)methyl]amino}acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD21602804
• PubChem SID: 180671946
• PubChem CID: 72153642

CALCULATED PROPERTIES

• Acid pKa: 0.94662386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8453064
• LogD (pH = 7.4): -1.859814
• Log P: -1.8448797
• Molar Refractivity: 49.4507 cm^3
• Polarizability: 19.34077 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): -2.184

Product Information

• Purity: 95%