[5-methyl-4-(propan-2-yl)-1,3-thiazol-2-yl]methanamine

• ChemBase ID: 273540
• Molecular Formular: C8H14N2S
• Molecular Mass: 170.27516
• Monoisotopic Mass: 170.08776946
• SMILES: n1c(c(sc1CN)C)C(C)C
• Canonical SMILES: NCc1nc(c(s1)C)C(C)C
• InChI: InChI=1S/C8H14N2S/c1-5(2)8-6(3)11-7(4-9)10-8/h5H,4,9H2,1-3H3
• InChIKey: XYSUDYHMINBQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-methyl-4-(propan-2-yl)-1,3-thiazol-2-yl]methanamine
• IUPAC Traditional name: (4-isopropyl-5-methyl-1,3-thiazol-2-yl)methanamine
• Synonyms: [5-methyl-4-(propan-2-yl)-1,3-thiazol-2-yl]methanamine

Database IDs

• MDL Number: MFCD12807238
• PubChem SID: 164329450
• PubChem CID: 51890165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.62187165
• LogD (pH = 7.4): 1.0645622
• Log P: 1.8517265
• Molar Refractivity: 47.916 cm^3
• Polarizability: 18.669403 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%