4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 113103
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: n1c(csc1N)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1csc(n1)N
• InChI: InChI=1S/C14H12N2OS/c1-17-12-5-4-9-6-11(3-2-10(9)7-12)13-8-18-14(15)16-13/h2-8H,1H3,(H2,15,16)
• InChIKey: MFFKQMIPBHGUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(6-Methoxy-2-naphthyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD01536677
• PubChem SID: 162098301
• PubChem CID: 3941260

CALCULATED PROPERTIES

• Acid pKa: 16.701315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3368263
• LogD (pH = 7.4): 3.352046
• Log P: 3.352244
• Molar Refractivity: 73.1177 cm^3
• Polarizability: 30.24949 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.34

Product Information

• Purity: 95+%