4-(propan-2-yl)-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 282760
• Molecular Formular: C6H11ClN2S
• Molecular Mass: 178.68294
• Monoisotopic Mass: 178.03314704
• SMILES: n1c(scc1C(C)C)N.Cl
• Canonical SMILES: CC(c1csc(n1)N)C.Cl
• InChI: InChI=1S/C6H10N2S.ClH/c1-4(2)5-3-9-6(7)8-5;/h3-4H,1-2H3,(H2,7,8);1H
• InChIKey: ZRCKYWQLPAPDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441657
• PubChem SID: 180668291
• PubChem CID: 54595498

CALCULATED PROPERTIES

• Acid pKa: 16.940575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7829133
• LogD (pH = 7.4): 1.861154
• Log P: 1.862255
• Molar Refractivity: 39.233 cm^3
• Polarizability: 14.686382 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.656

Product Information

• Purity: 95%