5-bromo-1,3-benzothiazol-2-amine

• ChemBase ID: 66856
• Molecular Formular: C7H5BrN2S
• Molecular Mass: 229.097
• Monoisotopic Mass: 227.93568117
• SMILES: s1c(nc2c1ccc(c2)Br)N
• Canonical SMILES: Brc1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C7H5BrN2S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
• InChIKey: ZPUJTWBWSOOMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-bromo-1,3-benzothiazol-2-amine
• Synonyms: 2-Amino-5-bromo-1,3-benzothiazole; 2-Amino-5-bromobenzothiazole; 2-Amino-5-bromobenzothiazole; 2-氨基-5-溴苯并噻唑

Database IDs

• CAS Number: 20358-03-6
• MDL Number: MFCD00577806
• PubChem SID: 162032592; 24883417
• PubChem CID: 13775785

CALCULATED PROPERTIES

• Acid pKa: 16.357653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7128491
• LogD (pH = 7.4): 2.737228
• Log P: 2.7375484
• Molar Refractivity: 48.9252 cm^3
• Polarizability: 19.542852 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-198 °C; 194-198°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H5BrN2S

DETAILS

Sigma Aldrich - 647683

Packaging
1, 5 g in glass bottle