4-(2-aminoethyl)-1,3-thiazol-2-amine

• ChemBase ID: 24728
• Molecular Formular: C5H9N3S
• Molecular Mass: 143.21006
• Monoisotopic Mass: 143.0517183
• SMILES: n1c(scc1CCN)N
• Canonical SMILES: NCCc1csc(n1)N
• InChI: InChI=1S/C5H9N3S/c6-2-1-4-3-9-5(7)8-4/h3H,1-2,6H2,(H2,7,8)
• InChIKey: AWGAMNRCCCIYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2-aminoethyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2-Aminoethyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 124458-10-2
• MDL Number: MFCD08059799
• PubChem SID: 160988035
• PubChem CID: 10964631

CALCULATED PROPERTIES

• Acid pKa: 16.936235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0905097
• LogD (pH = 7.4): -2.1473198
• Log P: -0.06838429
• Molar Refractivity: 38.0907 cm^3
• Polarizability: 14.384024 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false