Latanoprost Related Compound E CAS#: 41639-83-2; 凯望编码 (ChemWhat Code): 1400884

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Latanoprost Related Compound E
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
分子结构Structure of Latanoprost Related Compound E CAS 41639-83-2
CAS编号 41639-83-2
EINECS NumberNo data availabl
MDL NumberNo data availabl
Beilstein Registry NumberNo data availabl
别名latanoprost acid, Latanoprost acid, (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)hept-5-enoic acid, (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R)-3-hydroxy-5-phenylpentyl)cyclopentyl)hept-5-enoic acid, (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3(R)-3-hydroxy-5-phenylethyl]cyclopentyl]-5-heptenoic acid, (Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoic acid, (Z)-7-(1R,2R,3R,55)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl-5-heptenoic acid
分子式C23H34O5
分子量390.513
InChI InChI=1S/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1
InChI KeyHNPFPERDNWXAGS-NFVOFSAMSA-N
Canonical SMILESc1ccc(cc1)CC[C@@H](CC[C@H]2[C@@H](C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)O)O)O
Patent Information
Patent IDTitlePublication Date
WO2017/68604HAIR GROWTH STIMULANT AND PREPARATION METHOD THEREOF2017
CN106467465High-purity Latanoprost, preparation method therefor and use of Latanoprost2017
US2010/105771AMINO ACID SALTS OF PROSTAGLANDINS2010

Physical Data

AppearanceLight yellow to brown liquid
SolubilityDMSO: freely soluble
Flash PointNo data availabl
Refractive indexNo data availabl
SensitivityNo data availabl

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1400
Chemical shifts, Spectrum13Cchloroform-d1100
Chemical shifts1HCDCl3200
Chemical shifts1Hd(4)-methanol
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Bands, Spectrumneat liquid
Bandsneat liquid
Description (Mass Spectrometry)Comment (Mass Spectrometry)
high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum
high resolution mass spectrometry (HRMS), time-of-flight mass spectra (TOFMS), spectrum
CID (collision-induced dissociation), Tandem mass spectrometry, ESI (Electrospray ionisation), LCMS (Liquid chromatography mass spectrometry), Spectrum
ESI (Electrospray ionisation), HRMS (High resolution mass spectrometry)Molecular peak

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Latanoprost Related Compound E CAS 41639-83-2
Route of Synthesis (ROS) of Latanoprost Related Compound E CAS 41639-83-2
ConditionsYield
With caesium carbonate In N,N-dimethyl-formamide at 20℃; Inert atmosphere;84%
With caesium carbonate In N,N-dimethyl-formamide at 20℃; for 14h;72%
With potassium carbonate In N,N-dimethyl-formamide at 50℃;68%

Safety and Hazards

Pictogram(s)skullexclamation-markhealth-hazardenvironment
SignalDanger
GHS Hazard StatementsH301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
H360 (50%): May damage fertility or the unborn child [Danger Reproductive toxicity]
H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP201, P202, P264, P270, P281, P301+P310, P308+P313, P321, P330, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data availabl
StorageStore at 2°C ~ 8°C for long time, in container tightly sealed; Protect from light and moisture.
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量390.52
logP3.195
HBA5
HBD4
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)97.99
Rotatable Bond (RotB)12
Matching Veber Rules1
Use Pattern
Latanoprost Related Compound E CAS#: 41639-83-2 is an analog of prostaglandin (PG) F2α.
Latanoprost Related Compound E CAS#: 41639-83-2 is often used in the treatment of glaucoma.
Latanoprost Related Compound E CAS#: 41639-83-2 can be used to reduce intraocular pressure.

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