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

• ChemBase ID: 117212
• Molecular Formular: C6H8N2S
• Molecular Mass: 140.20612
• Monoisotopic Mass: 140.04081927
• SMILES: c12c(snc1CCC2)N
• Canonical SMILES: Nc1snc2c1CCC2
• InChI: InChI=1S/C6H8N2S/c7-6-4-2-1-3-5(4)8-9-6/h1-3,7H2
• InChIKey: PQLLGFHUNXLZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 937667-84-0
• MDL Number: MFCD09035121
• PubChem SID: 162102018
• PubChem CID: 23008745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1078299
• LogD (pH = 7.4): 1.1608118
• Log P: 1.1615309
• Molar Refractivity: 38.3167 cm^3
• Polarizability: 13.897852 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.272

Product Information

• Purity: 95+%