1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethan-1-amine

• ChemBase ID: 254724
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: n1c(csc1C)c1ccc(cc1)C(N)C
• Canonical SMILES: Cc1scc(n1)c1ccc(cc1)C(N)C
• InChI: InChI=1S/C12H14N2S/c1-8(13)10-3-5-11(6-4-10)12-7-15-9(2)14-12/h3-8H,13H2,1-2H3
• InChIKey: SHQUBDGUMVSAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanamine
• Synonyms: 1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanamine

Database IDs

• MDL Number: MFCD08271847
• PubChem SID: 164310634
• PubChem CID: 16227029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6711911
• LogD (pH = 7.4): 0.14282453
• Log P: 2.3305225
• Molar Refractivity: 63.3635 cm^3
• Polarizability: 26.051676 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.344

Product Information

• Purity: 95%