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

• ChemBase ID: 245449
• Molecular Formular: C5H8N2S
• Molecular Mass: 128.19542
• Monoisotopic Mass: 128.04081927
• SMILES: c1(ncsc1)C(N)C
• Canonical SMILES: CC(c1cscn1)N
• InChI: InChI=1S/C5H8N2S/c1-4(6)5-2-8-3-7-5/h2-4H,6H2,1H3
• InChIKey: QNBSQSRLKMIEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885279-02-7
• MDL Number: MFCD06738792
• PubChem SID: 164301359
• PubChem CID: 18612358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2933228
• LogD (pH = 7.4): -0.69535685
• Log P: 0.40804318
• Molar Refractivity: 33.7115 cm^3
• Polarizability: 13.314756 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.253

Product Information

• Purity: 95%; 98%