4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 250743
• Molecular Formular: C12H10N2S2
• Molecular Mass: 246.3512
• Monoisotopic Mass: 246.02854033
• SMILES: c1(c2nc(sc2)N)sc2c(c1C)cccc2
• Canonical SMILES: Nc1scc(n1)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C12H10N2S2/c1-7-8-4-2-3-5-10(8)16-11(7)9-6-15-12(13)14-9/h2-6H,1H3,(H2,13,14)
• InChIKey: MSIRAGHWWKEEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(3-methyl-1-benzothien-2-yl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 21036-85-1
• MDL Number: MFCD01648613
• PubChem SID: 164306653
• PubChem CID: 3348034

CALCULATED PROPERTIES

• Acid pKa: 16.571594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.898711
• LogD (pH = 7.4): 3.9064906
• Log P: 3.9065907
• Molar Refractivity: 68.3697 cm^3
• Polarizability: 28.143053 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 3.806

Product Information

• Purity: 95%