4H,5H,6H,7H,8H,9H-cycloocta[d][1,3]thiazol-2-amine

• ChemBase ID: 18046
• Molecular Formular: C9H14N2S
• Molecular Mass: 182.28586
• Monoisotopic Mass: 182.08776946
• SMILES: n1c(sc2c1CCCCCC2)N
• Canonical SMILES: Nc1sc2c(n1)CCCCCC2
• InChI: InChI=1S/C9H14N2S/c10-9-11-7-5-3-1-2-4-6-8(7)12-9/h1-6H2,(H2,10,11)
• InChIKey: WGULVBTUKIEYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H,9H-cycloocta[d][1,3]thiazol-2-amine
• IUPAC Traditional name: 4H,5H,6H,7H,8H,9H-cycloocta[d][1,3]thiazol-2-amine
• Synonyms: 4,5,6,7,8,9-Hexahydro-cyclooctathiazol-2-ylamine; 4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-amine; 4H,5H,6H,7H,8H,9H-cycloocta[d][1,3]thiazol-2-amine

Database IDs

• CAS Number: 27461-00-3
• MDL Number: MFCD02663886
• PubChem SID: 160981353
• PubChem CID: 3833816

CALCULATED PROPERTIES

• Acid pKa: 17.792595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6325765
• LogD (pH = 7.4): 2.831816
• Log P: 2.8351095
• Molar Refractivity: 51.6386 cm^3
• Polarizability: 19.394796 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.919

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%