trimethyl({[(2S,4R)-2-methyl-1,3-dioxolan-4-yl]methyl})azanium iodide

• ChemBase ID: 131679
• Molecular Formular: C8H18INO2
• Molecular Mass: 287.13849
• Monoisotopic Mass: 287.03822682
• SMILES: C[C@H]1OC[C@H](O1)C[N+](C)(C)C.[I-]
• Canonical SMILES: C[C@H]1OC[C@H](O1)C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C8H18NO2.HI/c1-7-10-6-8(11-7)5-9(2,3)4;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1/t7-,8+;/m0./s1
• InChIKey: XFHBFOSBGWDTRO-KZYPOYLOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl({[(2S,4R)-2-methyl-1,3-dioxolan-4-yl]methyl})azanium iodide
• IUPAC Traditional name: trimethyl({[(2S,4R)-2-methyl-1,3-dioxolan-4-yl]methyl})azanium iodide
• Synonyms: (+)-cis-Dioxolane; L-(+)-顺-2-甲基-4-三甲基铵甲基-1,3-二氧戊环碘化物; (+)-顺式-二氧戊环

Database IDs

• CAS Number: 16709-43-6
• MDL Number: MFCD00069221
• PubChem SID: 162225956
• PubChem CID: 657346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.8382423
• LogD (pH = 7.4): -3.8382423
• Log P: -3.8382423
• Molar Refractivity: 55.3417 cm^3
• Polarizability: 17.59131 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: aqueous acid or base: unstable; ethanol: soluble3 mg/mL; H2O: soluble10 mg/mL
• Apperance: yellow

Safety Information

• UN Number: 1166
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1166 3/PG 2

Pharmacology Properties

• Gene Information: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)

DETAILS

Sigma Aldrich - C008

Biochem/physiol Actions
高亲合性毒蕈碱型乙酰胆碱受体激动剂。
Caution
吸湿
Other Notes
经 NMR 测定，该产品为顺式:反式非对映异构体 = 60:40 的混合物。