2-(2-aminoethyl)-4-methyl-1,3-thiazole-5-carboxylic acid dihydrochloride

• ChemBase ID: 270810
• Molecular Formular: C7H12Cl2N2O2S
• Molecular Mass: 259.15338
• Monoisotopic Mass: 257.99965399
• SMILES: c1(c(nc(s1)CCN)C)C(=O)O.Cl.Cl
• Canonical SMILES: NCCc1nc(c(s1)C(=O)O)C.Cl.Cl
• InChI: InChI=1S/C7H10N2O2S.2ClH/c1-4-6(7(10)11)12-5(9-4)2-3-8;;/h2-3,8H2,1H3,(H,10,11);2*1H
• InChIKey: YEBLYBYAKSNJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-4-methyl-1,3-thiazole-5-carboxylic acid dihydrochloride
• IUPAC Traditional name: 2-(2-aminoethyl)-4-methyl-1,3-thiazole-5-carboxylic acid dihydrochloride
• Synonyms: 2-(2-aminoethyl)-4-methyl-1,3-thiazole-5-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD17480470
• PubChem SID: 164326720
• PubChem CID: 50988315

CALCULATED PROPERTIES

• Acid pKa: 2.995967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2743514
• LogD (pH = 7.4): -2.276926
• Log P: -2.2736793
• Molar Refractivity: 45.398 cm^3
• Polarizability: 17.43868 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): -2.149

Product Information

• Purity: 95%