(1R,2S,4S)-2-(3-methyl-1,2-oxazol-5-yl)-7-azabicyclo[2.2.1]heptane hydrochloride

• ChemBase ID: 130634
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: Cc1cc(on1)[C@H]1C[C@@H]2CC[C@H]1N2.Cl
• Canonical SMILES: Cc1cc(on1)[C@H]1C[C@H]2N[C@@H]1CC2.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-6-4-10(13-12-6)8-5-7-2-3-9(8)11-7;/h4,7-9,11H,2-3,5H2,1H3;1H/t7-,8-,9+;/m0./s1
• InChIKey: NSMIYECGCNTSSS-CTERPIQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4S)-2-(3-methyl-1,2-oxazol-5-yl)-7-azabicyclo[2.2.1]heptane hydrochloride
• IUPAC Traditional name: epiboxidine hydrochloride
• Synonyms: Epiboxidine hydrochloride; 外-2-(3-甲基-5-异噁唑基)-7-氮杂双环[2.2.1]庚烷 盐酸盐; Epiboxidine 盐酸盐

Database IDs

• CAS Number: 188895-96-7
• MDL Number: MFCD01321042
• PubChem SID: 24894419; 162224912
• PubChem CID: 71308327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6848505
• LogD (pH = 7.4): -2.0531614
• Log P: 0.53859335
• Molar Refractivity: 49.6486 cm^3
• Polarizability: 19.115303 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble22 mg/mL
• Apperance: yellow

Safety Information

• RTECS: CL5446415
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - E152

Biochem/physiol Actions
烟碱型乙酰胆碱受体的强效激动剂；地棘蛙素的类似物
Caution
吸湿