4-[(naphthalen-2-yloxy)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 113891
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: n1c(scc1COc1cc2c(cc1)cccc2)N
• Canonical SMILES: Nc1scc(n1)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H12N2OS/c15-14-16-12(9-18-14)8-17-13-6-5-10-3-1-2-4-11(10)7-13/h1-7,9H,8H2,(H2,15,16)
• InChIKey: RJXDEFFGHIEMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(naphthalen-2-yloxy)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(naphthalen-2-yloxy)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-[(2-Naphthyloxy)methyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD04088776
• PubChem SID: 162100560
• PubChem CID: 973573

CALCULATED PROPERTIES

• Acid pKa: 16.621346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1079757
• LogD (pH = 7.4): 3.124893
• Log P: 3.1251132
• Molar Refractivity: 72.4439 cm^3
• Polarizability: 28.849424 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.131

Product Information

• Purity: 95+%