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CAS 63104-97-2 (E)-4-(4-NITROPHENYL)-4-OXOBUT-2-ENOIC ACID molecular structure lightbox
CAS RN: 63104-97-2

(E)-4-(4-NITROPHENYL)-4-OXOBUT-2-ENOIC ACID

  • Product code: SSC-172657
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 63104-97-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

63104-97-2 / (E)-4-(4-nitrophenyl)-4-oxobut-2-enoic acid

Standard CAS: 63104-97-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63104-97-2
Multi CAS
Yes
Molecular Formula
C10H7NO5
Molecular Weight
221.170000
Exact Mass
221.032422
InChI
InChI=1S/C10H7NO5/c12-9(5-6-10(13)14)7-1-3-8(4-2-7)11(15)16/h1-6H,(H,13,14)/b6-5+
InChIKey
XBGYVGSMVMQCQH-AATRIKPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.2
TPSA
97.51

LogP / Solubility

WLOGP
1.42
MLOGP
1.25
XLogP3
1.4
Consensus LogP
1.36
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-3.06

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
1.5

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