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

• ChemBase ID: 259398
• Molecular Formular: C9H10Cl2N2S
• Molecular Mass: 249.1601
• Monoisotopic Mass: 247.99417469
• SMILES: c1(nccs1)c1ccc(N)cc1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)c1nccs1.Cl.Cl
• InChI: InChI=1S/C9H8N2S.2ClH/c10-8-3-1-7(2-4-8)9-11-5-6-12-9;;/h1-6H,10H2;2*1H
• InChIKey: PPEQPJMBQLMDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858036
• PubChem SID: 164315308
• PubChem CID: 45791420

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: 169 - 171°C
• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%