5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine dihydrobromide

• ChemBase ID: 18010
• Molecular Formular: C7H13Br2N3S
• Molecular Mass: 331.07122
• Monoisotopic Mass: 328.91969243
• SMILES: c12c(nc(s1)N)CCN(C2)C.Br.Br
• Canonical SMILES: CN1CCc2c(C1)sc(n2)N.Br.Br
• InChI: InChI=1S/C7H11N3S.2BrH/c1-10-3-2-5-6(4-10)11-7(8)9-5;;/h2-4H2,1H3,(H2,8,9);2*1H
• InChIKey: ZZGWAKWQAAQNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine dihydrobromide
• IUPAC Traditional name: 5-methyl-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine dihydrobromide
• Synonyms: 5-Methyl-4,5,6,7-tetrahydro-thiazolo[5,4-c]-pyridin-2-ylamine dihydrobromide

Database IDs

• MDL Number: MFCD09997594
• PubChem SID: 160981317
• PubChem CID: 23135477

CALCULATED PROPERTIES

• Acid pKa: 16.753038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7581843
• LogD (pH = 7.4): -0.0049670464
• Log P: 0.63091075
• Molar Refractivity: 46.4987 cm^3
• Polarizability: 17.331606 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false