methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amine

• ChemBase ID: 286929
• Molecular Formular: C8H14N2S
• Molecular Mass: 170.27516
• Monoisotopic Mass: 170.08776946
• SMILES: CNCc1csc(C(C)C)n1
• Canonical SMILES: CNCc1csc(n1)C(C)C
• InChI: InChI=1S/C8H14N2S/c1-6(2)8-10-7(4-9-3)5-11-8/h5-6,9H,4H2,1-3H3
• InChIKey: HWSFABGWAXURNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amine
• IUPAC Traditional name: [(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amine
• Synonyms: 1-(2-isopropyl-1,3-thiazol-4-yl)-N-methylmethanamine; 2-Isopropyl-4-(methylaminomethyl)thiazole

Database IDs

• CAS Number: 154212-60-9
• MDL Number: MFCD06797969
• PubChem SID: 180672460
• PubChem CID: 10749687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.85461015
• LogD (pH = 7.4): 0.87976253
• Log P: 1.6384462
• Molar Refractivity: 47.6343 cm^3
• Polarizability: 18.74937 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%