4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-amine

• ChemBase ID: 17502
• Molecular Formular: C12H12N2S
• Molecular Mass: 216.30208
• Monoisotopic Mass: 216.07211939
• SMILES: c1(c2csc(n2)N)cc2c(cc1)CCC2
• Canonical SMILES: Nc1scc(n1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C12H12N2S/c13-12-14-11(7-15-12)10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H2,13,14)
• InChIKey: UTLBANDCGLMTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-amine
• Synonyms: 4-Indan-5-yl-thiazol-2-ylamine; 4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 59543-75-8
• MDL Number: MFCD06655211
• PubChem SID: 160980809
• PubChem CID: 3162836

CALCULATED PROPERTIES

• Acid pKa: 16.706095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5125651
• LogD (pH = 7.4): 3.5279243
• Log P: 3.5281239
• Molar Refractivity: 63.0855 cm^3
• Polarizability: 24.829617 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.34

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%