5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 14220
• Molecular Formular: C10H9ClN2S
• Molecular Mass: 224.70986
• Monoisotopic Mass: 224.01749698
• SMILES: c1(Cc2sc(nc2)N)ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Cc1cnc(s1)N
• InChI: InChI=1S/C10H9ClN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)
• InChIKey: KMPMCIAXAISHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(4-Chloro-benzyl)-thiazol-2-ylamine; 5-(4-chlorobenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD00696928
• PubChem SID: 160977527
• PubChem CID: 701041

CALCULATED PROPERTIES

• Acid pKa: 17.436205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1200676
• LogD (pH = 7.4): 3.3123736
• Log P: 3.3156407
• Molar Refractivity: 59.9202 cm^3
• Polarizability: 22.468777 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 3.009

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%