4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 113853
• Molecular Formular: C10H9N3O3S
• Molecular Mass: 251.26176
• Monoisotopic Mass: 251.03646216
• SMILES: [N+](=O)(c1cc(c2nc(sc2)N)ccc1OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])c1csc(n1)N
• InChI: InChI=1S/C10H9N3O3S/c1-16-9-3-2-6(4-8(9)13(14)15)7-5-17-10(11)12-7/h2-5H,1H3,(H2,11,12)
• InChIKey: NEWCDELJIAHCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00488238
• PubChem SID: 162098818
• PubChem CID: 738793

CALCULATED PROPERTIES

• Acid pKa: 16.701181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2873738
• LogD (pH = 7.4): 2.3025541
• Log P: 2.3027513
• Molar Refractivity: 63.9922 cm^3
• Polarizability: 24.60194 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.014

Product Information

• Purity: 95+%