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

• ChemBase ID: 113652
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1c(scc1c1ccc(N)cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C9H9N3S/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-5H,10H2,(H2,11,12)
• InChIKey: VCALEXDZEAGCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3673-53-8
• MDL Number: MFCD00490002
• PubChem SID: 162098860
• PubChem CID: 605564

CALCULATED PROPERTIES

• Acid pKa: 16.716654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6719142
• LogD (pH = 7.4): 1.69126
• Log P: 1.6915123
• Molar Refractivity: 54.9047 cm^3
• Polarizability: 21.314665 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-182 °C; 178 - 180°C
• Partition Coefficient: 1.416
• Hydrophobicity(logP): 1.294

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 1
• Risk Statements: 25-36
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H9N3S

DETAILS

Sigma Aldrich - 732079

Packaging
1 g in glass bottle