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

• ChemBase ID: 118233
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: n1c(sc2c1c(ccc2)C)NCCN1CCOCC1
• Canonical SMILES: Cc1cccc2c1nc(s2)NCCN1CCOCC1
• InChI: InChI=1S/C14H19N3OS/c1-11-3-2-4-12-13(11)16-14(19-12)15-5-6-17-7-9-18-10-8-17/h2-4H,5-10H2,1H3,(H,15,16)
• InChIKey: IEJKLHDENZLSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987021
• PubChem SID: 162091151
• PubChem CID: 33680142

CALCULATED PROPERTIES

• Acid pKa: 15.540422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6370306
• LogD (pH = 7.4): 2.5431595
• Log P: 2.5840654
• Molar Refractivity: 78.9306 cm^3
• Polarizability: 31.047844 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.707

Product Information

• Purity: 95+%