4-[2-(1-aminoethyl)-1,3-thiazol-4-yl]benzonitrile

• ChemBase ID: 239353
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: n1c(scc1c1ccc(C#N)cc1)C(N)C
• Canonical SMILES: N#Cc1ccc(cc1)c1csc(n1)C(N)C
• InChI: InChI=1S/C12H11N3S/c1-8(14)12-15-11(7-16-12)10-4-2-9(6-13)3-5-10/h2-5,7-8H,14H2,1H3
• InChIKey: VFIFVTFLNDXWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-aminoethyl)-1,3-thiazol-4-yl]benzonitrile
• IUPAC Traditional name: 4-[2-(1-aminoethyl)-1,3-thiazol-4-yl]benzonitrile
• Synonyms: 4-[2-(1-aminoethyl)-1,3-thiazol-4-yl]benzonitrile

Database IDs

• MDL Number: MFCD14628785
• PubChem SID: 164295263
• PubChem CID: 61338391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20222174
• LogD (pH = 7.4): 1.4812901
• Log P: 2.2889097
• Molar Refractivity: 64.0465 cm^3
• Polarizability: 26.103184 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.294

Product Information

• Purity: 95%