4,7-difluoro-1,3-benzothiazol-2-amine

• ChemBase ID: 291887
• Molecular Formular: C7H4F2N2S
• Molecular Mass: 186.1818664
• Monoisotopic Mass: 186.00632558
• SMILES: Nc1nc2c(s1)c(F)ccc2F
• Canonical SMILES: Nc1nc2c(s1)c(F)ccc2F
• InChI: InChI=1S/C7H4F2N2S/c8-3-1-2-4(9)6-5(3)11-7(10)12-6/h1-2H,(H2,10,11)
• InChIKey: YKQBNWQKXODGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-difluoro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,7-difluoro-1,3-benzothiazol-2-amine
• Synonyms: 4,7-Difluorobenzo[d]thiazol-2-amine

Database IDs

• CAS Number: 942473-94-1
• MDL Number: MFCD09475486
• PubChem SID: 180677418
• PubChem CID: 15050570

CALCULATED PROPERTIES

• Acid pKa: 17.041637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2522023
• LogD (pH = 7.4): 2.2541745
• Log P: 2.2541997
• Molar Refractivity: 41.7352 cm^3
• Polarizability: 16.20492 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%