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

• ChemBase ID: 116351
• Molecular Formular: C13H16ClN3OS
• Molecular Mass: 297.80364
• Monoisotopic Mass: 297.07026083
• SMILES: n1c(sc2c1c(Cl)ccc2)NCCN1CCOCC1
• Canonical SMILES: Clc1cccc2c1nc(s2)NCCN1CCOCC1
• InChI: InChI=1S/C13H16ClN3OS/c14-10-2-1-3-11-12(10)16-13(19-11)15-4-5-17-6-8-18-9-7-17/h1-3H,4-9H2,(H,15,16)
• InChIKey: QNPOVLRCARIUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631695
• PubChem SID: 162101537
• PubChem CID: 45496423

CALCULATED PROPERTIES

• Acid pKa: 15.136605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7761532
• LogD (pH = 7.4): 2.638364
• Log P: 2.6746886
• Molar Refractivity: 78.6942 cm^3
• Polarizability: 31.185324 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.001

Product Information

• Purity: 95+%