2-(2-aminoethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-1,1,3-trione

• ChemBase ID: 235928
• Molecular Formular: C9H11N3O3S
• Molecular Mass: 241.26694
• Monoisotopic Mass: 241.05211223
• SMILES: S1(=O)(=O)N(C(=O)Nc2c1cccc2)CCN
• Canonical SMILES: NCCN1C(=O)Nc2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C9H11N3O3S/c10-5-6-12-9(13)11-7-3-1-2-4-8(7)16(12,14)15/h1-4H,5-6,10H2,(H,11,13)
• InChIKey: ORKLCIYGEXXVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-3,4-dihydro-2H-1λ^6,2,4-benzothiadiazine-1,1,3-trione
• IUPAC Traditional name: 2-(2-aminoethyl)-4H-1λ^6,2,4-benzothiadiazine-1,1,3-trione
• Synonyms: 2-(2-aminoethyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-1,1,3-trione

Database IDs

• MDL Number: MFCD22196474
• PubChem SID: 164291838
• PubChem CID: 71755602

CALCULATED PROPERTIES

• Acid pKa: 10.552673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9660103
• LogD (pH = 7.4): -1.6280789
• Log P: -0.21214049
• Molar Refractivity: 59.7021 cm^3
• Polarizability: 23.196987 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.114

Product Information

• Purity: 95%