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

• ChemBase ID: 31039
• Molecular Formular: C8H13N3S
• Molecular Mass: 183.27392
• Monoisotopic Mass: 183.08301843
• SMILES: c12c(nc(s1)N)CCN(C2)CC
• Canonical SMILES: CCN1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C8H13N3S/c1-2-11-4-3-6-7(5-11)12-8(9)10-6/h2-5H2,1H3,(H2,9,10)
• InChIKey: MSKNCRMLUUGTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17899-49-9
• MDL Number: MFCD02724251
• PubChem SID: 160994346
• PubChem CID: 2084043

CALCULATED PROPERTIES

• Acid pKa: 16.752977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6388608
• LogD (pH = 7.4): 0.13520843
• Log P: 0.9877187
• Molar Refractivity: 51.2473 cm^3
• Polarizability: 19.165892 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 80°C
• Hydrophobicity(logP): 0.657

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%