2-bromo-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine hydrochloride

• ChemBase ID: 64596
• Molecular Formular: C6H8BrClN2S
• Molecular Mass: 255.56312
• Monoisotopic Mass: 253.92800895
• SMILES: n1c(sc2c1CCNC2)Br.Cl
• Canonical SMILES: Brc1nc2c(s1)CNCC2.Cl
• InChI: InChI=1S/C6H7BrN2S.ClH/c7-6-9-4-1-2-8-3-5(4)10-6;/h8H,1-3H2;1H
• InChIKey: PBOWGJGHBQXXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine hydrochloride
• IUPAC Traditional name: 2-bromo-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine hydrochloride
• Synonyms: 2-Bromo-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine hydrochloride

Database IDs

• CAS Number: 949922-52-5; 365996-07-2
• MDL Number: MFCD08448172
• PubChem SID: 162030335
• PubChem CID: 17750404

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.99313605
• LogD (pH = 7.4): 0.7405523
• Log P: 1.4566059
• Molar Refractivity: 44.6551 cm^3
• Polarizability: 17.390125 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%