N-(2-methylpropyl)-4-(2-nitrophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 246960
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c1(nc(sc1)NCC(C)C)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: CC(CNc1scc(n1)c1ccccc1[N+](=O)[O-])C
• InChI: InChI=1S/C13H15N3O2S/c1-9(2)7-14-13-15-11(8-19-13)10-5-3-4-6-12(10)16(17)18/h3-6,8-9H,7H2,1-2H3,(H,14,15)
• InChIKey: SSEWRFJGOPVGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-4-(2-nitrophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2-methylpropyl)-4-(2-nitrophenyl)-1,3-thiazol-2-amine
• Synonyms: N-(2-methylpropyl)-4-(2-nitrophenyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD18045545
• PubChem SID: 164302870
• PubChem CID: 62941636

CALCULATED PROPERTIES

• Acid pKa: 15.810867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0054893
• LogD (pH = 7.4): 4.0064178
• Log P: 4.0064297
• Molar Refractivity: 76.7666 cm^3
• Polarizability: 29.417992 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 4.351

Product Information

• Purity: 95%