4-(1,3-thiazol-2-yl)aniline hydrochloride

• ChemBase ID: 237786
• Molecular Formular: C9H9ClN2S
• Molecular Mass: 212.69916
• Monoisotopic Mass: 212.01749698
• SMILES: c1(nccs1)c1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)c1nccs1.Cl
• InChI: InChI=1S/C9H8N2S.ClH/c10-8-3-1-7(2-4-8)9-11-5-6-12-9;/h1-6H,10H2;1H
• InChIKey: QAFFOXKTSRXKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-thiazol-2-yl)aniline hydrochloride
• IUPAC Traditional name: 4-(1,3-thiazol-2-yl)aniline hydrochloride
• Synonyms: 4-(1,3-thiazol-2-yl)aniline hydrochloride

Database IDs

• MDL Number: MFCD06688765
• PubChem SID: 164293696
• PubChem CID: 16248210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8255405
• LogD (pH = 7.4): 1.8278533
• Log P: 1.8278829
• Molar Refractivity: 61.0684 cm^3
• Polarizability: 19.511654 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%
• Salt Data: HCl