5-chloro-1,3-thiazol-2-amine

• ChemBase ID: 278603
• Molecular Formular: C3H3ClN2S
• Molecular Mass: 134.58732
• Monoisotopic Mass: 133.97054679
• SMILES: s1c(ncc1Cl)N
• Canonical SMILES: Clc1cnc(s1)N
• InChI: InChI=1S/C3H3ClN2S/c4-2-1-6-3(5)7-2/h1H,(H2,5,6)
• InChIKey: SWQWTDAWUSBMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-thiazol-2-amine
• IUPAC Traditional name: thiazole, 2-amino-5-chloro-
• Synonyms: 5-chloro-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD01681563
• PubChem SID: 164334513
• PubChem CID: 38942

CALCULATED PROPERTIES

• Acid pKa: 16.498804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2472265
• LogD (pH = 7.4): 1.2572734
• Log P: 1.2574033
• Molar Refractivity: 29.4048 cm^3
• Polarizability: 11.307244 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.982

Product Information

• Purity: 95%