2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase ID: 251045
• Molecular Formular: C7H10N2S
• Molecular Mass: 154.2327
• Monoisotopic Mass: 154.05646933
• SMILES: c1(nccs1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1nccs1
• InChI: InChI=1S/C7H10N2S/c1-2-5-9(4-1)7-8-3-6-10-7/h3,6H,1-2,4-5H2
• InChIKey: MAVYKYRWYBBQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-1,3-thiazole
• Synonyms: 2-(pyrrolidin-1-yl)-1,3-thiazole; 2-(Pyrrolidin-1-yl)thiazole

Database IDs

• CAS Number: 524674-17-7
• MDL Number: MFCD06358066; MFCD04966887
• PubChem SID: 164306955
• PubChem CID: 2513533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8283306
• LogD (pH = 7.4): 1.8301072
• Log P: 1.83013
• Molar Refractivity: 42.7093 cm^3
• Polarizability: 15.884178 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.877

Product Information

• Purity: 95%; 97%; 98%