4-(chloromethyl)-3H,4H,6H,7H,8H,9H,10H-2λ6,1,3,5-[1λ6,2,4,6]thiatriazino[4,3-a]azepine-2,2-dione

• ChemBase ID: 230675
• Molecular Formular: C8H14ClN3O2S
• Molecular Mass: 251.73366
• Monoisotopic Mass: 251.04952538
• SMILES: S1(=O)(=O)N=C2N(C(N1)CCl)CCCCC2
• Canonical SMILES: ClCC1NS(=O)(=O)N=C2N1CCCCC2
• InChI: InChI=1S/C8H14ClN3O2S/c9-6-8-11-15(13,14)10-7-4-2-1-3-5-12(7)8/h8,11H,1-6H2
• InChIKey: RBSGYWGUXYQIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-3H,4H,6H,7H,8H,9H,10H-2λ^6,1,3,5-[1λ^6,2,4,6]thiatriazino[4,3-a]azepine-2,2-dione
• IUPAC Traditional name: 4-(chloromethyl)-3H,4H,6H,7H,8H,9H,10H-2λ^6,1,3,5-[1λ^6,2,4,6]thiatriazino[4,3-a]azepine-2,2-dione
• Synonyms: 4-Chloromethyl-3,4,6,7,8,9-hexahydro-5H-2-thia-1,3,4a-triaza-benzocycloheptene 2,2-dioxide

Database IDs

• MDL Number: MFCD06654914
• PubChem SID: 164286585
• PubChem CID: 3860316

CALCULATED PROPERTIES

• Acid pKa: 7.2530465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2842262
• LogD (pH = 7.4): -0.021759834
• Log P: 0.31327406
• Molar Refractivity: 57.5619 cm^3
• Polarizability: 23.162464 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%