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

• ChemBase ID: 279622
• Molecular Formular: C13H14N2S
• Molecular Mass: 230.32866
• Monoisotopic Mass: 230.08776946
• SMILES: c1(ncc(s1)Cc1cc2c(cc1)CCC2)N
• Canonical SMILES: Nc1ncc(s1)Cc1ccc2c(c1)CCC2
• InChI: InChI=1S/C13H14N2S/c14-13-15-8-12(16-13)7-9-4-5-10-2-1-3-11(10)6-9/h4-6,8H,1-3,7H2,(H2,14,15)
• InChIKey: BTEHSOZOAWZLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1H-inden-5-ylmethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(2,3-dihydro-1H-inden-5-ylmethyl)-1,3-thiazol-2-amine
• Synonyms: 5-(2,3-dihydro-1H-inden-5-ylmethyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08444649
• PubChem SID: 164335532
• PubChem CID: 16228114

CALCULATED PROPERTIES

• Acid pKa: 17.438097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5233302
• LogD (pH = 7.4): 3.716006
• Log P: 3.7192817
• Molar Refractivity: 67.9966 cm^3
• Polarizability: 25.224525 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.309

Product Information

• Purity: 95%