4H,5H,6H-cyclopenta[d][1,3]thiazol-2-amine hydrochloride

• ChemBase ID: 250169
• Molecular Formular: C6H9ClN2S
• Molecular Mass: 176.66706
• Monoisotopic Mass: 176.01749698
• SMILES: n1c(sc2c1CCC2)N.Cl
• Canonical SMILES: Nc1sc2c(n1)CCC2.Cl
• InChI: InChI=1S/C6H8N2S.ClH/c7-6-8-4-2-1-3-5(4)9-6;/h1-3H2,(H2,7,8);1H
• InChIKey: XKEVCDYDIQVBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H-cyclopenta[d][1,3]thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4H,5H,6H-cyclopenta[d][1,3]thiazol-2-amine hydrochloride
• Synonyms: 5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-amine hydrochloride

Database IDs

• CAS Number: 82514-58-7
• MDL Number: MFCD00035159
• PubChem SID: 164306079
• PubChem CID: 16253246

CALCULATED PROPERTIES

• Acid pKa: 17.789038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2998167
• LogD (pH = 7.4): 1.4981295
• Log P: 1.5014036
• Molar Refractivity: 37.8356 cm^3
• Polarizability: 13.894034 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.242

Product Information

• Purity: 95%
• Salt Data: HCl