(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanamine

• ChemBase ID: 57499
• Molecular Formular: C7H12N2S
• Molecular Mass: 156.24858
• Monoisotopic Mass: 156.07211939
• SMILES: s1c(c(nc1C)CC)CN
• Canonical SMILES: CCc1nc(sc1CN)C
• InChI: InChI=1S/C7H12N2S/c1-3-6-7(4-8)10-5(2)9-6/h3-4,8H2,1-2H3
• InChIKey: NARMNKOZSKVGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethyl-2-methyl-1,3-thiazol-5-yl)methanamine
• IUPAC Traditional name: (4-ethyl-2-methyl-1,3-thiazol-5-yl)methanamine
• Synonyms: 1-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanamine; [(4-Ethyl-2-methyl-1,3-thiazol-5-yl)methyl]amine

Database IDs

• CAS Number: 1123169-53-8
• MDL Number: MFCD12198477
• PubChem SID: 162062262
• PubChem CID: 37134654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9614203
• LogD (pH = 7.4): -0.46487787
• Log P: 0.8452172
• Molar Refractivity: 43.183 cm^3
• Polarizability: 16.828156 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false