N-{[4-(aminomethyl)-1,3-thiazol-2-yl]methyl}benzamide

• ChemBase ID: 234857
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: n1c(scc1CN)CNC(=O)c1ccccc1
• Canonical SMILES: NCc1csc(n1)CNC(=O)c1ccccc1
• InChI: InChI=1S/C12H13N3OS/c13-6-10-8-17-11(15-10)7-14-12(16)9-4-2-1-3-5-9/h1-5,8H,6-7,13H2,(H,14,16)
• InChIKey: GNNNUYNKBXYROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(aminomethyl)-1,3-thiazol-2-yl]methyl}benzamide
• IUPAC Traditional name: N-{[4-(aminomethyl)-1,3-thiazol-2-yl]methyl}benzamide
• Synonyms: N-{[4-(aminomethyl)-1,3-thiazol-2-yl]methyl}benzamide

Database IDs

• MDL Number: MFCD22056327
• PubChem SID: 164290767
• PubChem CID: 71695386

CALCULATED PROPERTIES

• Acid pKa: 14.679338
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8368201
• LogD (pH = 7.4): -0.16645974
• Log P: 0.71123487
• Molar Refractivity: 67.1323 cm^3
• Polarizability: 25.74495 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.125

Product Information

• Purity: 95%