5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1H-indole

• ChemBase ID: 251889
• Molecular Formular: C12H12N2S
• Molecular Mass: 216.30208
• Monoisotopic Mass: 216.07211939
• SMILES: n1c(csc1C)c1cc2c(NCC2)cc1
• Canonical SMILES: Cc1scc(n1)c1ccc2c(c1)CCN2
• InChI: InChI=1S/C12H12N2S/c1-8-14-12(7-15-8)9-2-3-11-10(6-9)4-5-13-11/h2-3,6-7,13H,4-5H2,1H3
• InChIKey: WFVKRJYMIVDODL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1H-indole
• Synonyms: 5-(2-methyl-1,3-thiazol-4-yl)indoline

Database IDs

• CAS Number: 144340-48-7
• MDL Number: MFCD07838404
• PubChem SID: 164307799
• PubChem CID: 8899654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2903764
• LogD (pH = 7.4): 2.3007123
• Log P: 2.3008456
• Molar Refractivity: 63.9747 cm^3
• Polarizability: 24.829681 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.927

Product Information

• Purity: 95%