2-(2-imino-2,3-dihydro-1,3-thiazol-3-yl)acetic acid dihydrochloride

• ChemBase ID: 13085
• Molecular Formular: C5H8Cl2N2O2S
• Molecular Mass: 231.10022
• Monoisotopic Mass: 229.96835387
• SMILES: c1n(c(=N)sc1)CC(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)Cn1ccsc1=N.Cl.Cl
• InChI: InChI=1S/C5H6N2O2S.2ClH/c6-5-7(1-2-10-5)3-4(8)9;;/h1-2,6H,3H2,(H,8,9);2*1H
• InChIKey: OSENPURQRKWKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-imino-2,3-dihydro-1,3-thiazol-3-yl)acetic acid dihydrochloride
• IUPAC Traditional name: (2-imino-1,3-thiazol-3-yl)acetic acid dihydrochloride
• Synonyms: (2-Imino-thiazol-3-yl)-acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD09879162
• PubChem SID: 160976392
• PubChem CID: 45074830

CALCULATED PROPERTIES

• Acid pKa: 2.5205956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4159964
• LogD (pH = 7.4): -1.6563476
• Log P: -1.4139717
• Molar Refractivity: 48.7828 cm^3
• Polarizability: 14.523005 Å^3
• Polar Surface Area: 64.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false