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

• ChemBase ID: 18539
• Molecular Formular: C8H12N2S
• Molecular Mass: 168.25928
• Monoisotopic Mass: 168.07211939
• SMILES: n1c(sc2c1CCCCC2)N
• Canonical SMILES: Nc1nc2c(s1)CCCCC2
• InChI: InChI=1S/C8H12N2S/c9-8-10-6-4-2-1-3-5-7(6)11-8/h1-5H2,(H2,9,10)
• InChIKey: RTUODTFOELDCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-amine
• IUPAC Traditional name: 4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-amine
• Synonyms: 5,6,7,8-Tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-amine; 5,6,7,8-Tetrahydro-4H-cycloheptathiazol-2-ylamine; 5,6,7,8-tetrahydro-4H-cyclohepta[d]thiazol-2-amine; 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-amine

Database IDs

• CAS Number: 14292-44-5
• MDL Number: MFCD02663887
• PubChem SID: 160981846
• PubChem CID: 4362935

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.1880083
• LogD (pH = 7.4): 2.3872473
• Log P: 2.3905408
• Molar Refractivity: 47.0376 cm^3
• Polarizability: 17.558815 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 17.792593
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Partition Coefficient: 1.987
• Hydrophobicity(logP): 2.36

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C8H12N2S

DETAILS

Sigma Aldrich - CBR00338

Other Notes
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Legal Information
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