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

• ChemBase ID: 118238
• Molecular Formular: C13H16ClN3OS
• Molecular Mass: 297.80364
• Monoisotopic Mass: 297.07026083
• SMILES: c1(nc2c(s1)cc(cc2)Cl)NCCN1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)NCCN1CCOCC1
• InChI: InChI=1S/C13H16ClN3OS/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: HITFPRZXEPKHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987026
• PubChem SID: 162089895
• PubChem CID: 33680162

CALCULATED PROPERTIES

• Acid pKa: 15.083152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7850988
• LogD (pH = 7.4): 2.6392214
• Log P: 2.6746886
• Molar Refractivity: 78.6942 cm^3
• Polarizability: 31.160557 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.04

Product Information

• Purity: 95+%