5-methyl-4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,3-thiazol-2-amine

• ChemBase ID: 245631
• Molecular Formular: C11H10N4S
• Molecular Mass: 230.2889
• Monoisotopic Mass: 230.06261734
• SMILES: c1(c2nc(sc2C)N)c[nH]c2c1cccn2
• Canonical SMILES: Cc1sc(nc1c1c[nH]c2c1cccn2)N
• InChI: InChI=1S/C11H10N4S/c1-6-9(15-11(12)16-6)8-5-14-10-7(8)3-2-4-13-10/h2-5H,1H3,(H2,12,15)(H,13,14)
• InChIKey: RAIOGCMRVIFDFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-methyl-4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,3-thiazol-2-amine
• Synonyms: 5-methyl-4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD11180046
• PubChem SID: 164301541
• PubChem CID: 43141120

CALCULATED PROPERTIES

• Acid pKa: 13.908174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.351013
• LogD (pH = 7.4): 2.4140007
• Log P: 2.4148507
• Molar Refractivity: 64.1428 cm^3
• Polarizability: 25.597576 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 1.613

Product Information

• Purity: 95%