5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-amine

• ChemBase ID: 254067
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: c1(ncc(s1)Cc1c2c(ccc1)cccc2)N
• Canonical SMILES: Nc1ncc(s1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C14H12N2S/c15-14-16-9-12(17-14)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,9H,8H2,(H2,15,16)
• InChIKey: WKKWSBMLQGKXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-amine
• Synonyms: 5-(1-naphthylmethyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD00547830
• PubChem SID: 164309977
• PubChem CID: 691968

CALCULATED PROPERTIES

• Acid pKa: 17.421097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5087352
• LogD (pH = 7.4): 3.6978757
• Log P: 3.701073
• Molar Refractivity: 71.5656 cm^3
• Polarizability: 28.124296 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.47

Product Information

• Purity: 95%