5-[(2,5-dimethylphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 279617
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: c1(ncc(s1)Cc1c(ccc(c1)C)C)N
• Canonical SMILES: Cc1ccc(c(c1)Cc1cnc(s1)N)C
• InChI: InChI=1S/C12H14N2S/c1-8-3-4-9(2)10(5-8)6-11-7-14-12(13)15-11/h3-5,7H,6H2,1-2H3,(H2,13,14)
• InChIKey: TYVJYOCDMLGBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,5-dimethylphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(2,5-dimethylphenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(2,5-dimethylbenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08444640
• PubChem SID: 164335527
• PubChem CID: 16228105

CALCULATED PROPERTIES

• Acid pKa: 17.433014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5435975
• LogD (pH = 7.4): 3.7351875
• Log P: 3.7384388
• Molar Refractivity: 65.1978 cm^3
• Polarizability: 24.11373 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.244

Product Information

• Purity: 95%