[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanamine

• ChemBase ID: 235835
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: n1c(scc1CN)CCc1ccccc1
• Canonical SMILES: NCc1csc(n1)CCc1ccccc1
• InChI: InChI=1S/C12H14N2S/c13-8-11-9-15-12(14-11)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8,13H2
• InChIKey: RDDFEYQFJDAJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-phenylethyl)-1,3-thiazol-4-yl]methanamine
• IUPAC Traditional name: [2-(2-phenylethyl)-1,3-thiazol-4-yl]methanamine
• Synonyms: [2-(2-phenylethyl)-1,3-thiazol-4-yl]methanamine

Database IDs

• MDL Number: MFCD14654411
• PubChem SID: 164291745
• PubChem CID: 61385591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34547573
• LogD (pH = 7.4): 1.3123538
• Log P: 2.2412522
• Molar Refractivity: 62.9812 cm^3
• Polarizability: 24.587278 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.884

Product Information

• Purity: 95%