4-(2-methoxynaphthalen-1-yl)-1,3-thiazol-2-amine

• ChemBase ID: 113102
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: c1(nc(sc1)N)c1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1c1csc(n1)N)cccc2
• InChI: InChI=1S/C14H12N2OS/c1-17-12-7-6-9-4-2-3-5-10(9)13(12)11-8-18-14(15)16-11/h2-8H,1H3,(H2,15,16)
• InChIKey: XNLICULCURDRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxynaphthalen-1-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2-methoxynaphthalen-1-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(2-methoxy-1-naphthyl)-1,3-thiazol-2-amine

Database IDs

• PubChem SID: 162106875
• PubChem CID: 4678909

CALCULATED PROPERTIES

• Acid pKa: 16.62567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3404357
• LogD (pH = 7.4): 3.352093
• Log P: 3.352244
• Molar Refractivity: 73.1177 cm^3
• Polarizability: 30.259619 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.262

Product Information

• Purity: 95+%