4-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 118162
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: n1c(sc2c1c(Cl)ccc2)NCC1OCCC1
• Canonical SMILES: Clc1cccc2c1nc(s2)NCC1CCCO1
• InChI: InChI=1S/C12H13ClN2OS/c13-9-4-1-5-10-11(9)15-12(17-10)14-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2,(H,14,15)
• InChIKey: RBQANZFFIULCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4-chloro-N-(tetrahydrofuran-2-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986961
• PubChem SID: 162098056
• PubChem CID: 43969127

CALCULATED PROPERTIES

• Acid pKa: 14.546565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2926822
• LogD (pH = 7.4): 3.2931278
• Log P: 3.2931335
• Molar Refractivity: 69.8553 cm^3
• Polarizability: 27.818762 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.129

Product Information

• Purity: 95+%