4-(aminomethyl)-2,3-dihydro-1,3-thiazol-2-one hydrochloride

• ChemBase ID: 239253
• Molecular Formular: C4H7ClN2OS
• Molecular Mass: 166.62918
• Monoisotopic Mass: 165.99676153
• SMILES: c1(=O)[nH]c(cs1)CN.Cl
• Canonical SMILES: NCc1csc(=O)[nH]1.Cl
• InChI: InChI=1S/C4H6N2OS.ClH/c5-1-3-2-8-4(7)6-3;/h2H,1,5H2,(H,6,7);1H
• InChIKey: GESVTIZIQSIKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2,3-dihydro-1,3-thiazol-2-one hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-3H-1,3-thiazol-2-one hydrochloride
• Synonyms: 4-(aminomethyl)-2,3-dihydro-1,3-thiazol-2-one hydrochloride

Database IDs

• MDL Number: MFCD22378709
• PubChem SID: 164295163
• PubChem CID: 71756373

CALCULATED PROPERTIES

• Acid pKa: 10.2689295
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3260067
• LogD (pH = 7.4): -1.7599734
• Log P: -0.74548787
• Molar Refractivity: 33.9518 cm^3
• Polarizability: 12.985289 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): -0.874

Product Information

• Purity: 95%