4H,5H,6H,7H-[1,2]oxazolo[5,4-c]pyridin-3-ol hydrochloride

• ChemBase ID: 103928
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: Cl.Oc1noc2c1CCNC2
• Canonical SMILES: Oc1noc2c1CCNC2.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c9-6-4-1-2-7-3-5(4)10-8-6;/h7H,1-3H2,(H,8,9);1H
• InChIKey: ZDZDSZQYRBZPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H-[1,2]oxazolo[5,4-c]pyridin-3-ol hydrochloride
• IUPAC Traditional name: gaboxadol hydrochloride
• Synonyms: Gaboxadol hydrochloride; Gaboxadol; 4,5,6,7-Tetra-hydroisoxazolo[5,4-c]pyridin-3-ol; THIP; 4,5,6,7-四氢异噁唑[5,4-c]吡啶-3-醇 盐酸盐; THIP 盐酸盐; 加波沙朵 盐酸盐

Database IDs

• CAS Number: 85118-33-8; 64603-91-4
• EC Number: 285-687-7; 264-963-0
• MDL Number: MFCD00055180
• PubChem SID: 162091441; 24278200
• PubChem CID: 5702253

CALCULATED PROPERTIES

• Acid pKa: 5.613709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5933345
• LogD (pH = 7.4): -0.5111428
• Log P: -0.39101273
• Molar Refractivity: 36.2295 cm^3
• Polarizability: 13.227511 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble0.91 mg/mL; H2O: soluble20 mg/mL
• Apperance: white solid

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: NY3396800
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... GABRA1(2554), GABRA2(2555), GABRA3(2556), GABRA4(2557), GABRA5(2558), GABRA6(2559), GABRB1(2560), GABRB2(2561), GABRB3(2562)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

MP Biomedicals - 02153602

Hydrochloride
Post synaptic GABA receptor agonist

Sigma Aldrich - T101

Biochem/physiol Actions
GABAA 受体激动剂。
Caution
光敏