[2-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine

• ChemBase ID: 241978
• Molecular Formular: C8H14N2S
• Molecular Mass: 170.27516
• Monoisotopic Mass: 170.08776946
• SMILES: n1c(sc(c1)CN)CC(C)C
• Canonical SMILES: NCc1cnc(s1)CC(C)C
• InChI: InChI=1S/C8H14N2S/c1-6(2)3-8-10-5-7(4-9)11-8/h5-6H,3-4,9H2,1-2H3
• InChIKey: MAKQWEUMRFQSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine
• IUPAC Traditional name: [2-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine
• Synonyms: [2-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine

Database IDs

• MDL Number: MFCD14615249
• PubChem SID: 164297888
• PubChem CID: 57487274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2619891
• LogD (pH = 7.4): 0.33191133
• Log P: 1.4454348
• Molar Refractivity: 47.7411 cm^3
• Polarizability: 18.751108 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.394

Product Information

• Purity: 95%