2-amino-4,7-dimethyl-1,3-benzothiazol-6-ol hydrochloride

• ChemBase ID: 154317
• Molecular Formular: C9H11ClN2OS
• Molecular Mass: 230.71444
• Monoisotopic Mass: 230.02806166
• SMILES: Cc1cc(c(c2c1nc(s2)N)C)O.Cl
• Canonical SMILES: Nc1sc2c(n1)c(C)cc(c2C)O.Cl
• InChI: InChI=1S/C9H10N2OS.ClH/c1-4-3-6(12)5(2)8-7(4)11-9(10)13-8;/h3,12H,1-2H3,(H2,10,11);1H
• InChIKey: AIOZIUZKTGVUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,7-dimethyl-1,3-benzothiazol-6-ol hydrochloride
• IUPAC Traditional name: 2-amino-4,7-dimethyl-1,3-benzothiazol-6-ol hydrochloride
• Synonyms: 2-Amino-4,7-dimethyl-6-hydroxybenzothiazole hydrochloride monohydrate; PGL-135 hydrochloride monohydrate

Database IDs

• CAS Number: 26278-82-0(anhydrous)
• MDL Number: MFCD06407982
• PubChem SID: 162248456; 24724577
• PubChem CID: 16078999

CALCULATED PROPERTIES

• Acid pKa: 9.500329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3367004
• LogD (pH = 7.4): 2.6813855
• Log P: 2.6920733
• Molar Refractivity: 53.3657 cm^3
• Polarizability: 20.867393 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >5 mg/mL; H2O: insoluble
• Apperance: off-white solid

Safety Information

• Storage Condition: desiccated; protect from light; under inert gas
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C9H10N2OS · HCl · H2O

DETAILS

Sigma Aldrich - P3998

Biochem/physiol Actions
Cell-permeable polyglutamine aggregation inhibitor