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

• ChemBase ID: 242709
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: n1c(c2c3c(c(cc2)OC)cccc3)csc1N
• Canonical SMILES: COc1ccc(c2c1cccc2)c1csc(n1)N
• InChI: InChI=1S/C14H12N2OS/c1-17-13-7-6-10(12-8-18-14(15)16-12)9-4-2-3-5-11(9)13/h2-8H,1H3,(H2,15,16)
• InChIKey: XJZGNIZGIRORJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02663999
• PubChem SID: 164298619
• PubChem CID: 2060945

CALCULATED PROPERTIES

• Acid pKa: 16.691595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3374548
• LogD (pH = 7.4): 3.3520544
• Log P: 3.352244
• Molar Refractivity: 73.1177 cm^3
• Polarizability: 30.254835 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.522

Product Information

• Purity: 95%