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CAS 1308814-98-3 ethyl 1-(4-nitrophenyl)cyclopropanecarboxylate molecular structure lightbox
CAS RN: 1308814-98-3

ethyl 1-(4-nitrophenyl)cyclopropanecarboxylate

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251029 1g In stock Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20251007 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250413 5g In stock Shenzhen, Wuhan Inquiry
  • Product code: starshine_CAS1308814-98-3
  • Purity/Analytical Methods: >99.0%
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1308814-98-3 / ethyl 1-(4-nitrophenyl)cyclopropane-1-carboxylate

Standard CAS: 1308814-98-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1308814-98-3
Multi CAS
No
Molecular Formula
C12H13NO4
Molecular Weight
235.240000
Exact Mass
235.084458
SMILES
CCOC(=O)C1(CC1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H13NO4/c1-2-17-11(14)12(7-8-12)9-3-5-10(6-4-9)13(15)16/h3-6H,2,7-8H2,1H3
InChIKey
SUJUEXRFMHSCFR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
60.64
TPSA
69.44

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
2.3
Consensus LogP
2.14
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

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
1.5

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