1-N-(4-methyl-1,3-thiazol-2-yl)benzene-1,3-diamine

• ChemBase ID: 262707
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: c1(nc(cs1)C)Nc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Nc1scc(n1)C
• InChI: InChI=1S/C10H11N3S/c1-7-6-14-10(12-7)13-9-4-2-3-8(11)5-9/h2-6H,11H2,1H3,(H,12,13)
• InChIKey: HMCWAKHAZBKTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(4-methyl-1,3-thiazol-2-yl)benzene-1,3-diamine
• IUPAC Traditional name: 1-N-(4-methyl-1,3-thiazol-2-yl)benzene-1,3-diamine
• Synonyms: 1-N-(4-methyl-1,3-thiazol-2-yl)benzene-1,3-diamine

Database IDs

• MDL Number: MFCD09943301
• PubChem SID: 164318617
• PubChem CID: 22724225

CALCULATED PROPERTIES

• Acid pKa: 13.678602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0093627
• LogD (pH = 7.4): 2.058003
• Log P: 2.0586586
• Molar Refractivity: 58.5178 cm^3
• Polarizability: 21.726557 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.284

Product Information

• Purity: 95%