2-[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]ethan-1-amine

• ChemBase ID: 274356
• Molecular Formular: C9H15N3S
• Molecular Mass: 197.3005
• Monoisotopic Mass: 197.0986685
• SMILES: c1(nc(cs1)CCN)N1CCCC1
• Canonical SMILES: NCCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C9H15N3S/c10-4-3-8-7-13-9(11-8)12-5-1-2-6-12/h7H,1-6,10H2
• InChIKey: YJQMXQDBUPFSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]ethanamine
• Synonyms: 2-[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD10018525
• PubChem SID: 164330266
• PubChem CID: 28710820

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7168874
• LogD (pH = 7.4): -0.80205655
• Log P: 1.274383
• Molar Refractivity: 55.3599 cm^3
• Polarizability: 21.00286 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.648

Product Information

• Purity: 95%