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

• ChemBase ID: 306997
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(c(nc(s1)CCN)C)C(=O)O
• Canonical SMILES: NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C7H10N2O2S/c1-4-6(7(10)11)12-5(9-4)2-3-8/h2-3,8H2,1H3,(H,10,11)
• InChIKey: SOWLULPAZJGCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915921-10-7
• MDL Number: MFCD08691472

CALCULATED PROPERTIES

• 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