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CAS 106268-96-6 (2R)-(-)-2-METHYLGLYCIDYL 4-NITROBENZOATE molecular structure lightbox
CAS RN: 106268-96-6

(2R)-(-)-2-METHYLGLYCIDYL 4-NITROBENZOATE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250423 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS106268-96-6
  • Purity/Analytical Methods: >99.0%
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106268-96-6 / [(2R)-2-methyloxiran-2-yl]methyl 4-nitrobenzoate

(2S)-(+)-2-Methylglycidyl 4-nitrobenzoate | Oxiranemethanol, 2-methyl-, 4-nitrobenzoate, (2S)- | 2-Methyloxiranemethanol 4-nitrobenzoate (2S)-

Standard CAS: 106268-96-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106268-96-6
Multi CAS
Yes
Molecular Formula
C11H11NO5
Molecular Weight
237.210000
Exact Mass
237.063722
SMILES
C[C@@]1(CO1)COC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO5/c1-11(7-17-11)6-16-10(13)8-2-4-9(5-3-8)12(14)15/h2-5H,6-7H2,1H3/t11-/m0/s1
InChIKey
PUBTVFBOTFDPTA-NSHDSACASA-N
Synonyms
(2S)-(+)-2-Methylglycidyl 4-nitrobenzoate Oxiranemethanol, 2-methyl-, 4-nitrobenzoate, (2S)- 2-Methyloxiranemethanol 4-nitrobenzoate (2S)- (2S)-(+)-(2,3-Epoxy-2-methylpropylester)-4-nitrobenzoate DTXSID60152039

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
57.74
TPSA
81.97

LogP / Solubility

WLOGP
1.54
MLOGP
1.36
XLogP3
1.5
Consensus LogP
1.47
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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