2-(1,3-thiazol-4-yl)ethan-1-amine

• ChemBase ID: 254030
• Molecular Formular: C5H8N2S
• Molecular Mass: 128.19542
• Monoisotopic Mass: 128.04081927
• SMILES: n1c(csc1)CCN
• Canonical SMILES: NCCc1cscn1
• InChI: InChI=1S/C5H8N2S/c6-2-1-5-3-8-4-7-5/h3-4H,1-2,6H2
• InChIKey: VNRWRBJKPUBFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1,3-thiazol-4-yl)ethanamine
• Synonyms: 2-(1,3-thiazol-4-yl)ethanamine; 2-(1,3-thiazol-4-yl)ethan-1-amine; 2-(THIAZOL-4-YL)ETHYLAMINE

Database IDs

• CAS Number: 39550-25-9; 7728-74-7
• MDL Number: MFCD08449088
• PubChem SID: 164309940
• PubChem CID: 192849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9135818
• LogD (pH = 7.4): -1.9892883
• Log P: 0.07629166
• Molar Refractivity: 33.917 cm^3
• Polarizability: 13.235496 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.223

Product Information

• Purity: 95%; 98%