5-(propan-2-yl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase ID: 31960
• Molecular Formular: C9H15N3S
• Molecular Mass: 197.3005
• Monoisotopic Mass: 197.0986685
• SMILES: c12c(nc(s1)N)CCN(C2)C(C)C
• Canonical SMILES: CC(N1CCc2c(C1)sc(n2)N)C
• InChI: InChI=1S/C9H15N3S/c1-6(2)12-4-3-7-8(5-12)13-9(10)11-7/h6H,3-5H2,1-2H3,(H2,10,11)
• InChIKey: BXIPZMYZBYKUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 5-isopropyl-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 5-Isopropyl-4,5,6,7-tetrahydro-thiazolo[5,4-c]-pyridin-2-ylamine

Database IDs

• MDL Number: MFCD02854750
• PubChem SID: 160995267
• PubChem CID: 16795413

CALCULATED PROPERTIES

• Acid pKa: 16.75292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4493139
• LogD (pH = 7.4): 0.30623716
• Log P: 1.4042938
• Molar Refractivity: 55.6661 cm^3
• Polarizability: 21.002104 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false