2-(2-aminoethyl)-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione hydrochloride

• ChemBase ID: 269798
• Molecular Formular: C9H11ClN2O3S
• Molecular Mass: 262.71324
• Monoisotopic Mass: 262.0178909
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CCN.Cl
• Canonical SMILES: NCCN1C(=O)c2c(S1(=O)=O)cccc2.Cl
• InChI: InChI=1S/C9H10N2O3S.ClH/c10-5-6-11-9(12)7-3-1-2-4-8(7)15(11,13)14;/h1-4H,5-6,10H2;1H
• InChIKey: ZPBUZDDTUNLZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990690
• PubChem SID: 164325708
• PubChem CID: 12458015

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.055907
• LogD (pH = 7.4): -1.823849
• Log P: -0.12449423
• Molar Refractivity: 55.2408 cm^3
• Polarizability: 21.84226 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.0050

Product Information

• Purity: 95%