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

• ChemBase ID: 118245
• Molecular Formular: C14H18ClN3OS
• Molecular Mass: 311.83022
• Monoisotopic Mass: 311.08591089
• SMILES: c12c(nc(s1)NCCN1CCOCC1)c(ccc2Cl)C
• Canonical SMILES: Cc1ccc(c2c1nc(s2)NCCN1CCOCC1)Cl
• InChI: InChI=1S/C14H18ClN3OS/c1-10-2-3-11(15)13-12(10)17-14(20-13)16-4-5-18-6-8-19-9-7-18/h2-3H,4-9H2,1H3,(H,16,17)
• InChIKey: QTEZJDAGVIXDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 7-chloro-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• Synonyms: 7-chloro-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11987033
• PubChem SID: 162102696
• PubChem CID: 33680188

CALCULATED PROPERTIES

• Acid pKa: 15.534605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2824454
• LogD (pH = 7.4): 3.1511934
• Log P: 3.18811
• Molar Refractivity: 83.7354 cm^3
• Polarizability: 32.939987 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.297

Product Information

• Purity: 95+%