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

• ChemBase ID: 31487
• Molecular Formular: C10H9ClN2S
• Molecular Mass: 224.70986
• Monoisotopic Mass: 224.01749698
• SMILES: c1(ncc(s1)Cc1c(Cl)cccc1)N
• Canonical SMILES: Nc1ncc(s1)Cc1ccccc1Cl
• InChI: InChI=1S/C10H9ClN2S/c11-9-4-2-1-3-7(9)5-8-6-13-10(12)14-8/h1-4,6H,5H2,(H2,12,13)
• InChIKey: AZSAJPPZQCIVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00667685
• PubChem SID: 160994794
• PubChem CID: 727745

CALCULATED PROPERTIES

• Acid pKa: 17.400803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1276052
• LogD (pH = 7.4): 3.312536
• Log P: 3.3156407
• Molar Refractivity: 59.9202 cm^3
• Polarizability: 22.472525 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 3.009

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%