2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 44123
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: c12c(nsn1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C13H18N4OS/c18-8-7-16-3-5-17(6-4-16)10-11-1-2-12-13(9-11)15-19-14-12/h1-2,9,18H,3-8,10H2
• InChIKey: MKZDAOJIGCCQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)piperazino]-1-ethanol; 2-[4-(2,1,3-Benzothiadiazol-5-ylmethyl)-piperazino]-1-ethanol; 2-[4-(2,1,3-Benzothiadiazol-5-ylmethyl)piperazino]-1-ethanol; 1-[4-(2,1,3-Benzothiadiazol-5-ylmethyl)-4-(2-hydroxyethyl)piperazine

Database IDs

• CAS Number: 874834-85-2
• MDL Number: MFCD06808731
• PubChem SID: 162048886
• PubChem CID: 18526221

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1388825
• LogD (pH = 7.4): 0.60829
• Log P: 1.2152892
• Molar Refractivity: 77.4255 cm^3
• Polarizability: 30.620678 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%