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

• ChemBase ID: 14506
• Molecular Formular: C13H15N3S
• Molecular Mass: 245.3433
• Monoisotopic Mass: 245.0986685
• SMILES: c12c(CCN(C1)Cc1ccccc1)nc(s2)N
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C13H15N3S/c14-13-15-11-6-7-16(9-12(11)17-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15)
• InChIKey: MEEFMSOSTHOISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 5-benzyl-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 5-Benzyl-4,5,6,7-tetrahydro-thiazolo-[5,4-c]pyridin-2-ylamine; 5-benzyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-{c}]pyridin-2-amine; 5-Benzyl-4,5,6,7-tetrahydro-thiazolo[5,4-c]pyridin-2-ylamine

Database IDs

• CAS Number: 327077-32-7; 327077-32-7
• MDL Number: MFCD02654177
• PubChem SID: 160977813
• PubChem CID: 777906

CALCULATED PROPERTIES

• Acid pKa: 16.75291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10748471
• LogD (pH = 7.4): 1.6562724
• Log P: 2.3553839
• Molar Refractivity: 71.1113 cm^3
• Polarizability: 26.901825 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 98°C
• Partition Coefficient: 2.238
• Hydrophobicity(logP): 2.116

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%