4-propyl-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 245637
• Molecular Formular: C6H11ClN2S
• Molecular Mass: 178.68294
• Monoisotopic Mass: 178.03314704
• SMILES: n1c(scc1CCC)N.Cl
• Canonical SMILES: CCCc1csc(n1)N.Cl
• InChI: InChI=1S/C6H10N2S.ClH/c1-2-3-5-4-9-6(7)8-5;/h4H,2-3H2,1H3,(H2,7,8);1H
• InChIKey: UMNIUBSIUHGANZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propyl-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-propyl-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-propyl-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD23144113
• PubChem SID: 164301547
• PubChem CID: 71757760

CALCULATED PROPERTIES

• Acid pKa: 16.960081
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6732402
• LogD (pH = 7.4): 1.7625623
• Log P: 1.7638373
• Molar Refractivity: 39.2595 cm^3
• Polarizability: 14.686459 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.786

Product Information

• Purity: 95%