4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl acetate

• ChemBase ID: 105355
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: COc1ccc(CC2NCC(O)C2OC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1)CC1NCC(C1OC(=O)C)O
• InChI: InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3
• InChIKey: YKJYKKNCCRKFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl acetate
• IUPAC Traditional name: anisomycin
• Synonyms: 2-[p-Methoxybenzyl]-3,4-pyrrolidinediol 3-acetate; ANISOMYCIN

Database IDs

• CAS Number: 22862-76-6
• EC Number: 245-269-7
• PubChem SID: 162092491
• PubChem CID: 2199

CALCULATED PROPERTIES

• Acid pKa: 13.766854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3863556
• LogD (pH = 7.4): -1.0800986
• Log P: 0.73128223
• Molar Refractivity: 69.3019 cm^3
• Polarizability: 27.932943 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C
• RTECS: BZ9800000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:25
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02159881

From Streptomyces griseolus
Purity: 97%
Activates a restricted subset of kinases currently only identified by p54 and MAP kinase. Study aid for cytoplasmic signals resulting in nuclear signaling and induction of c-fos and c-jun .

REFERENCES

• Kavdal, E., et al., Mol. Cell. Biol. , 14 : 1066, (1994).