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CAS 105560-93-8 METHYL (2R,3S)-2,3-EPOXY-3-(4-METHOXYPHENYL)PROPIONATE molecular structure lightbox
CAS RN: 105560-93-8

METHYL (2R,3S)-2,3-EPOXY-3-(4-METHOXYPHENYL)PROPIONATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260523 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS105560-93-8
  • Purity/Analytical Methods: >99.0%
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105560-93-8 / methyl (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate

methyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate | UNII-VT0V507XJB | SCHEMBL8856846

Standard CAS: 105560-93-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105560-93-8
Multi CAS
Yes
Molecular Formula
C11H12O4
Molecular Weight
208.210000
Exact Mass
208.073559
SMILES
COC1=CC=C(C=C1)[C@H]2[C@@H](O2)C(=O)OC
InChI
InChI=1S/C11H12O4/c1-13-8-5-3-7(4-6-8)9-10(15-9)11(12)14-2/h3-6,9-10H,1-2H3/t9-,10+/m0/s1
InChIKey
CVZUMGUZDAWOGA-VHSXEESVSA-N
Synonyms
methyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate UNII-VT0V507XJB SCHEMBL8856846 DTXSID601190658 rel-Methyl (2R,3R)-3-(4-methoxyphenyl)-2-oxiranecarboxylate

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
52.62
TPSA
48.06

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1.3
Consensus LogP
1.25
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501

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