2-hydrazinylidene-3-methyl-2,3-dihydro-1,3-benzothiazole hydrate hydrochloride

• ChemBase ID: 103396
• Molecular Formular: C8H12ClN3OS
• Molecular Mass: 233.71838
• Monoisotopic Mass: 233.0389607
• SMILES: O.Cl.Cn1/c(=N/N)/sc2c1cccc2
• Canonical SMILES: N/N=c/1\sc2c(n1C)cccc2.O.Cl
• InChI: InChI=1S/C8H9N3S.ClH.H2O/c1-11-6-4-2-3-5-7(6)12-8(11)10-9;;/h2-5H,9H2,1H3;1H;1H2
• InChIKey: IYXXQOGEFHAQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinylidene-3-methyl-2,3-dihydro-1,3-benzothiazole hydrate hydrochloride
• IUPAC Traditional name: 2-hydrazinylidene-3-methyl-1,3-benzothiazole hydrate hydrochloride
• Synonyms: MBTH hydrochloride hydrate; 3-Methyl-2-benzothiazolinone hydrazone hydrochloride hydrate; MBTH; 3-METHYL-2-BENZO-THIAZOLINONE HYDRAZONE; 2-Hydrazono-3-methylbenzothiazoline hydrochloride; 3-Methyl-2-benzothiazolinone hydrazone hydrochloride monohydrate; MBTH 盐酸盐 水合物; 3-甲基-2-苯并噻唑啉酮腙 盐酸盐 水合物; 2-亚肼基-3-甲基苯并噻唑啉 盐酸盐; 3-甲基-2-苯并噻唑啉酮腙 盐酸盐 一水合物

Database IDs

• CAS Number: 38894-11-0; 14448-67-0; 149022-15-1
• EC Number: 238-428-7
• MDL Number: MFCD00149370
• Beilstein Number: 4722243
• PubChem SID: 162090678; 24884374; 24847924
• PubChem CID: 6364530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7250451
• LogD (pH = 7.4): 1.7272712
• Log P: 1.7272997
• Molar Refractivity: 53.4835 cm^3
• Polarizability: 19.623844 Å^3
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265-280°C; 270-274 °C (dec.); 276-278 °C (dec.)(lit.)

Safety Information

• Storage Condition: 2-8°C, Desiccate
• RTECS: DL7160200
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 25; 25-36; R:25
• Safety Statements: 26-36-45; 45; S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H319
• GHS Precautionary statements: P301 + P310; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (HPLC); 97%
• Empirical Formula (Hill Notation): C8H9N3S · HCl · H2O; C8H9N3S · HCl · xH2O

DETAILS

MP Biomedicals - 02151638

Hydrochloride
Monohydrate
Crystalline Reagent for micro determination of D-amino acids and D-amino oxidase.

Sigma Aldrich - 129739

Application
Chromogenic reagent for the determination of benzodiazepines,1 cholesterol,2 and enzyme activity.3 Used in the synthesis of benzothiazolium azo dyes.4
Packaging
5, 25, 100 g in glass bottle

Sigma Aldrich - 65875

General description
may contain free HCl
Other Notes
Reagent for the spectrophotometric determination of aliphatic aldehydes1; Reagent for the determination of hexosamines in glycosaminoglycans2; Incorporated into a new peroxidase color reaction3, Reagent for the spectrophotometric determination of traces of selenium (IV) in environmental samples.
Packaging
2.5, 10, 50 g in glass bottle