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CAS 108763-41-3 METHYL 3-[(E)-2-(DIMETHYLAMINO)ETHENYL]-4-NITROBENZENECARBOXYLATE molecular structure lightbox
CAS RN: 108763-41-3

METHYL 3-[(E)-2-(DIMETHYLAMINO)ETHENYL]-4-NITROBENZENECARBOXYLATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260124 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS108763-41-3
  • Purity/Analytical Methods: >99.0%
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108763-41-3 / methyl 3-[(E)-2-(dimethylamino)ethenyl]-4-nitrobenzoate

methyl 3-[2-(dimethylamino)ethenyl]-4-nitrobenzoate | methyl 3-[(E)-2-(dimethylamino)ethenyl]-4-nitrobenzenecarboxylate | methyl 3-(2-(dimethylamino)vinyl)-4-nitrobenzoate

Standard CAS: 108763-41-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108763-41-3
Multi CAS
Yes
Molecular Formula
C12H14N2O4
Molecular Weight
250.250000
Exact Mass
250.095357
SMILES
CN(C)/C=C/C1=C(C=CC(=C1)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C12H14N2O4/c1-13(2)7-6-9-8-10(12(15)18-3)4-5-11(9)14(16)17/h4-8H,1-3H3/b7-6+
InChIKey
YNJPBYXXPDXCRM-VOTSOKGWSA-N
Synonyms
methyl 3-[2-(dimethylamino)ethenyl]-4-nitrobenzoate methyl 3-[(E)-2-(dimethylamino)ethenyl]-4-nitrobenzenecarboxylate methyl 3-(2-(dimethylamino)vinyl)-4-nitrobenzoate methyl 3-(2-dimethylaminoethenyl)-4-nitrobenzoate SCHEMBL3970653

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
67.16
TPSA
72.68

LogP / Solubility

WLOGP
1.91
MLOGP
1.69
XLogP3
2.2
Consensus LogP
1.93
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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