5-bromo-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 64207
• Molecular Formular: C3H4Br2N2S
• Molecular Mass: 259.95026
• Monoisotopic Mass: 257.84619314
• SMILES: s1c(ncc1Br)N.Br
• Canonical SMILES: Brc1cnc(s1)N.Br
• InChI: InChI=1S/C3H3BrN2S.BrH/c4-2-1-6-3(5)7-2;/h1H,(H2,5,6);1H
• InChIKey: NUSVDASTCPBUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 5-bromo-1,3-thiazol-2-amine hydrobromide
• Synonyms: 5-Bromo-1,3-thiazol-2-amine hydrobromide; 2-Amino-5-bromo-1,3-thiazole hydrobromide 97%; 2-Amino-5-bromothiazole monohydrobromide; 2-Amino-5-bromothiazole hydrobromide; 2-Amino-5-bromothiazole hydrobromide; 2-氨基-5-溴噻唑 单氢溴酸盐; 2-氨基-5-溴噻唑溴化氢盐

Database IDs

• CAS Number: 61296-22-8
• EC Number: 262-699-0
• MDL Number: MFCD00012712
• PubChem SID: 24847815; 162029946
• PubChem CID: 2723848

CALCULATED PROPERTIES

• Acid pKa: 16.285845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4106334
• LogD (pH = 7.4): 1.4219645
• Log P: 1.4221113
• Molar Refractivity: 32.2228 cm^3
• Polarizability: 12.403206 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 °C (dec.)(lit.); 165(dec.)°C; ca 165°C dec.

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant
• RTECS: XJ1262200
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C3H3BrN2S · HBr

DETAILS

Sigma Aldrich - 128023

Packaging
5, 25 g in glass bottle