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

• ChemBase ID: 25249
• Molecular Formular: C9H7BrN2S
• Molecular Mass: 255.13428
• Monoisotopic Mass: 253.95133123
• SMILES: n1c(csc1N)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1csc(n1)N
• InChI: InChI=1S/C9H7BrN2S/c10-7-3-1-2-6(4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
• InChIKey: PDNKBFMOKUBDDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3-bromophenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(3-Bromophenyl)thiazol-2-amine; 4-(3-Bromo-phenyl)-thiazol-2-ylamine; 4-(3-Bromophenyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 105512-81-0
• MDL Number: MFCD00170238
• PubChem SID: 160988556
• PubChem CID: 723330

CALCULATED PROPERTIES

• Acid pKa: 16.699791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2738264
• LogD (pH = 7.4): 3.2889938
• Log P: 3.289191
• Molar Refractivity: 57.8271 cm^3
• Polarizability: 22.920738 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 3.199

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%