7-chloro-4-methoxy-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 117616
• Molecular Formular: C14H12ClN3OS
• Molecular Mass: 305.78258
• Monoisotopic Mass: 305.0389607
• SMILES: c12c(sc(n1)NCc1ccncc1)c(ccc2OC)Cl
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCc1ccncc1)Cl
• InChI: InChI=1S/C14H12ClN3OS/c1-19-11-3-2-10(15)13-12(11)18-14(20-13)17-8-9-4-6-16-7-5-9/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: VRXVPFBAHUWHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methoxy-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 7-chloro-4-methoxy-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 7-chloro-4-methoxy-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631792
• PubChem SID: 162102502
• PubChem CID: 45496611

CALCULATED PROPERTIES

• Acid pKa: 15.053511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1136084
• LogD (pH = 7.4): 3.222048
• Log P: 3.223674
• Molar Refractivity: 80.5195 cm^3
• Polarizability: 31.691143 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.068

Product Information

• Purity: 95+%