2-(1,3-thiazol-2-yl)-2,3-dihydro-1H-isoindol-4-amine

• ChemBase ID: 243964
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: N1(c2nccs2)Cc2c(C1)cccc2N
• Canonical SMILES: Nc1cccc2c1CN(C2)c1nccs1
• InChI: InChI=1S/C11H11N3S/c12-10-3-1-2-8-6-14(7-9(8)10)11-13-4-5-15-11/h1-5H,6-7,12H2
• InChIKey: SQZYHRHJPZSHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-2-yl)-2,3-dihydro-1H-isoindol-4-amine
• IUPAC Traditional name: 2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-amine
• Synonyms: 2-(1,3-thiazol-2-yl)-2,3-dihydro-1H-isoindol-4-amine

Database IDs

• MDL Number: MFCD10007269
• PubChem SID: 164299874
• PubChem CID: 24278655

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0671954
• LogD (pH = 7.4): 2.0710576
• Log P: 2.071107
• Molar Refractivity: 63.0359 cm^3
• Polarizability: 22.916565 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.79

Product Information

• Purity: 95%