1,3-benzothiazol-2-amine

• ChemBase ID: 69379
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: s1c(nc2c1cccc2)N
• Canonical SMILES: Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
• InChIKey: UHGULLIUJBCTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-2-amine
• IUPAC Traditional name: 2-aminobenzothiazole
• Synonyms: 2-Aminobenzothiazole; 2-Amino-1,3-benzothiazole 98%; benzo[d]thiazol-2-amine; 2-Benzothiazolamine; 2-Aminobenzothiazole; 2-Aminobenzothiazole; Cerium(III) Ionophore; 1,3-Benzothiazol-2-ylamine; 2-Iminobenzothiazoline; NSC 4670; SKA 1; 2-苯并噻唑胺; 2-氨基苯并噻唑; 2-氨基苯并噻唑; 铈(III)离子载体

Database IDs

• CAS Number: 136-95-8
• EC Number: 205-268-4
• MDL Number: MFCD00005785
• Beilstein Number: 116315
• Merck Index: 14424
• PubChem SID: 162035105; 24846007; 24868499; 24846830
• PubChem CID: 8706

CALCULATED PROPERTIES

• Acid pKa: 16.365042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9310976
• LogD (pH = 7.4): 1.9682986
• Log P: 1.9687958
• Molar Refractivity: 41.3024 cm^3
• Polarizability: 16.749731 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 126-129 °C; 126-129 °C(lit.); 126-129°C; 126-129°C; 129-131°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• RTECS: DL1050000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319; H302-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (NT); 95+%; 97%; 98%
• Grade: purum p.a.; Selectophore™
• Quality: for gravimetric determination of Hg; for spectrophotometric det. of Pd; function tested
• Empirical Formula (Hill Notation): C7H6N2S

DETAILS

MP Biomedicals - 05209372

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108812

Packaging
100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 07090

Other Notes
Selective reagent for the gravimetric det. of mercury1

Sigma Aldrich - 44967

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Preparation of a cerium(III)-selective membrane electrode1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

Toronto Research Chemicals - A593500

An impurity of pramipexole production

REFERENCES

• Suzuki, N., et al.: J. Med. Chem., 52, 2909 (2009)
• Xie, Y., et al.: Bioorg. Med. Chem. Lett., 19, 2354 (2009)
• Cressier, D., et al.: Bioorg. Med. Chem., 17, 5275 (2009)