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

• ChemBase ID: 26261
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: n1c(scc1c1ccc(cc1)C(C)C)N
• Canonical SMILES: CC(c1ccc(cc1)c1csc(n1)N)C
• InChI: InChI=1S/C12H14N2S/c1-8(2)9-3-5-10(6-4-9)11-7-15-12(13)14-11/h3-8H,1-2H3,(H2,13,14)
• InChIKey: UFBAQAAATDLTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-isopropylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Isopropyl-phenyl)-thiazol-2-ylamine; 4-(4-Isopropylphenyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 108481-92-1
• MDL Number: MFCD00989465
• PubChem SID: 160989568
• PubChem CID: 673693

CALCULATED PROPERTIES

• Acid pKa: 16.706516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7498708
• LogD (pH = 7.4): 3.7652476
• Log P: 3.7654474
• Molar Refractivity: 64.3951 cm^3
• Polarizability: 25.647839 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.231
• Hydrophobicity(logP): 3.754

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%