4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 118135
• Molecular Formular: C12H10N2O2S
• Molecular Mass: 246.285
• Monoisotopic Mass: 246.04629857
• SMILES: c1(c2nc(sc2)N)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1csc(n1)N
• InChI: InChI=1S/C12H10N2O2S/c1-15-9-4-2-3-7-5-10(16-11(7)9)8-6-17-12(13)14-8/h2-6H,1H3,(H2,13,14)
• InChIKey: VFRZHWUBUSHOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD11986943
• PubChem SID: 162099206
• PubChem CID: 33679816

CALCULATED PROPERTIES

• Acid pKa: 16.451555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4383402
• LogD (pH = 7.4): 2.4418466
• Log P: 2.4418917
• Molar Refractivity: 65.3861 cm^3
• Polarizability: 27.099255 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.007

Product Information

• Purity: 95+%