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

• ChemBase ID: 271203
• Molecular Formular: C7H12N2S
• Molecular Mass: 156.24858
• Monoisotopic Mass: 156.07211939
• SMILES: n1c(scc1CN)C(C)C
• Canonical SMILES: NCc1csc(n1)C(C)C
• InChI: InChI=1S/C7H12N2S/c1-5(2)7-9-6(3-8)4-10-7/h4-5H,3,8H2,1-2H3
• InChIKey: QSQQYISWPMYXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 903131-67-9
• MDL Number: MFCD09025739
• PubChem SID: 164327113
• PubChem CID: 16427107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3790581
• LogD (pH = 7.4): 0.27942643
• Log P: 1.2058657
• Molar Refractivity: 42.8597 cm^3
• Polarizability: 16.909742 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.865

Product Information

• Purity: 95%