5-benzyl-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 263977
• Molecular Formular: C10H11ClN2S
• Molecular Mass: 226.72574
• Monoisotopic Mass: 226.03314704
• SMILES: c1(ncc(s1)Cc1ccccc1)N.Cl
• Canonical SMILES: Nc1ncc(s1)Cc1ccccc1.Cl
• InChI: InChI=1S/C10H10N2S.ClH/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8;/h1-5,7H,6H2,(H2,11,12);1H
• InChIKey: ULAQYRGGOOBOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 5-benzyl-1,3-thiazol-2-amine hydrochloride
• Synonyms: 5-benzyl-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD13186132
• PubChem SID: 164319887
• PubChem CID: 45792462

CALCULATED PROPERTIES

• Acid pKa: 17.436272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5160093
• LogD (pH = 7.4): 2.7083285
• Log P: 2.711596
• Molar Refractivity: 55.1154 cm^3
• Polarizability: 20.585394 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%