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

• ChemBase ID: 117637
• Molecular Formular: C14H18ClN3OS
• Molecular Mass: 311.83022
• Monoisotopic Mass: 311.08591089
• SMILES: n1c(sc2c1c(Cl)ccc2)NCCCN1CCOCC1
• Canonical SMILES: Clc1cccc2c1nc(s2)NCCCN1CCOCC1
• InChI: InChI=1S/C14H18ClN3OS/c15-11-3-1-4-12-13(11)17-14(20-12)16-5-2-6-18-7-9-19-10-8-18/h1,3-4H,2,5-10H2,(H,16,17)
• InChIKey: IWNPMYKDBHWCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631821
• PubChem SID: 162089911
• PubChem CID: 45496631

CALCULATED PROPERTIES

• Acid pKa: 15.698336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6339359
• LogD (pH = 7.4): 2.6752236
• Log P: 2.7346485
• Molar Refractivity: 83.5596 cm^3
• Polarizability: 33.023853 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.443

Product Information

• Purity: 95+%