5-methoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116311
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: c1(nc2c(s1)ccc(c2)OC)NCc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)nc(s2)NCc1cccnc1
• InChI: InChI=1S/C14H13N3OS/c1-18-11-4-5-13-12(7-11)17-14(19-13)16-9-10-3-2-6-15-8-10/h2-8H,9H2,1H3,(H,16,17)
• InChIKey: NWENVHYRXWOEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-methoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 5-methoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD09743210
• PubChem SID: 162102223
• PubChem CID: 42281702

CALCULATED PROPERTIES

• Acid pKa: 14.521473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5388849
• LogD (pH = 7.4): 2.6185112
• Log P: 2.6196294
• Molar Refractivity: 75.7147 cm^3
• Polarizability: 29.795633 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.51

Product Information

• Purity: 95+%