6-bromo-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 118240
• Molecular Formular: C13H16BrN3OS
• Molecular Mass: 342.25464
• Monoisotopic Mass: 341.01974515
• SMILES: c1(nc2c(s1)cc(cc2)Br)NCCN1CCOCC1
• Canonical SMILES: Brc1ccc2c(c1)sc(n2)NCCN1CCOCC1
• InChI: InChI=1S/C13H16BrN3OS/c14-10-1-2-11-12(9-10)19-13(16-11)15-3-4-17-5-7-18-8-6-17/h1-2,9H,3-8H2,(H,15,16)
• InChIKey: ISHXAQHASGZJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-bromo-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• Synonyms: 6-bromo-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11987028
• PubChem SID: 162098682
• PubChem CID: 33680170

CALCULATED PROPERTIES

• Acid pKa: 15.074673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9498165
• LogD (pH = 7.4): 2.8039305
• Log P: 2.8393965
• Molar Refractivity: 81.5122 cm^3
• Polarizability: 32.04483 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.246

Product Information

• Purity: 95+%