7-methoxy-4H,5H-naphtho[1,2-d][1,3]thiazol-2-amine

• ChemBase ID: 14267
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: c12c3c(CCc1cc(cc2)OC)sc(n3)N
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(s1)N
• InChI: InChI=1S/C12H12N2OS/c1-15-8-3-4-9-7(6-8)2-5-10-11(9)14-12(13)16-10/h3-4,6H,2,5H2,1H3,(H2,13,14)
• InChIKey: RCVDCZOEHBRZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4H,5H-naphtho[1,2-d][1,3]thiazol-2-amine
• IUPAC Traditional name: 7-methoxy-4H,5H-naphtho[1,2-d][1,3]thiazol-2-amine
• Synonyms: 7-Methoxy-4,5-dihydronaphtho[1,2-d][1,3]thiazol-2-amine

Database IDs

• MDL Number: MFCD01199566
• PubChem SID: 160977574
• PubChem CID: 690622

CALCULATED PROPERTIES

• Acid pKa: 17.554575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0169158
• LogD (pH = 7.4): 3.0577753
• Log P: 3.0583234
• Molar Refractivity: 64.8858 cm^3
• Polarizability: 25.485823 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false