2-[5-(2-amino-1,3-thiazol-4-yl)-2-methoxyphenyl]acetonitrile

• ChemBase ID: 250599
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: n1c(csc1N)c1cc(c(cc1)OC)CC#N
• Canonical SMILES: N#CCc1cc(ccc1OC)c1csc(n1)N
• InChI: InChI=1S/C12H11N3OS/c1-16-11-3-2-8(6-9(11)4-5-13)10-7-17-12(14)15-10/h2-3,6-7H,4H2,1H3,(H2,14,15)
• InChIKey: UWILBORHCWBAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-amino-1,3-thiazol-4-yl)-2-methoxyphenyl]acetonitrile
• IUPAC Traditional name: 2-[5-(2-amino-1,3-thiazol-4-yl)-2-methoxyphenyl]acetonitrile
• Synonyms: [5-(2-amino-1,3-thiazol-4-yl)-2-methoxyphenyl]acetonitrile

Database IDs

• MDL Number: MFCD07355753
• PubChem SID: 164306509
• PubChem CID: 7064050

CALCULATED PROPERTIES

• Acid pKa: 13.092491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0428412
• LogD (pH = 7.4): 2.0582628
• Log P: 2.0584643
• Molar Refractivity: 66.9544 cm^3
• Polarizability: 26.212063 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.77

Product Information

• Purity: 95%