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

• ChemBase ID: 101580
• Molecular Formular: C12H13BrN2OS
• Molecular Mass: 313.21342
• Monoisotopic Mass: 311.99319605
• SMILES: c12nc(sc1CCc1c2ccc(c1)OC)N.Br
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(s1)N.Br
• InChI: InChI=1S/C12H12N2OS.BrH/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);1H
• InChIKey: FXXPKXPMSFTVBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 376349-30-3
• MDL Number: MFCD00728914
• PubChem SID: 162088839
• PubChem CID: 2807473

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

Product Information

• Purity: 95%