4-(3-aminophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 229539
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1c(csc1N)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1csc(n1)N
• InChI: InChI=1S/C9H9N3S/c10-7-3-1-2-6(4-7)8-5-13-9(11)12-8/h1-5H,10H2,(H2,11,12)
• InChIKey: NCWQWEQGANDQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3-aminophenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(3-Amino-phenyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 103740-34-7
• MDL Number: MFCD03015584
• PubChem SID: 164285449
• PubChem CID: 236428

CALCULATED PROPERTIES

• Acid pKa: 16.69963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.66902
• LogD (pH = 7.4): 1.6912225
• Log P: 1.6915123
• Molar Refractivity: 54.9047 cm^3
• Polarizability: 21.320139 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.294

Product Information

• Purity: 95%