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CAS 612-41-9 2-Nitrocinnamic acid molecular structure lightbox
CAS RN: 612-41-9

2-Nitrocinnamic acid

  • Product code: SSC-169976
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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: 25g
  • Available purity: ≥98%
  • 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 612-41-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Hong Kong Inquiry

612-41-9 / 3-(2-nitrophenyl)prop-2-enoic acid

Standard CAS: 612-41-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
612-41-9
Multi CAS
Yes
Molecular Formula
C9H7NO4
Molecular Weight
193.160000
Exact Mass
193.037508
InChI
InChI=1S/C9H7NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)
InChIKey
BBQDLDVSEDAYAA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.77
TPSA
80.44

LogP / Solubility

WLOGP
1.69
MLOGP
1.49
XLogP3
1.5
Consensus LogP
1.56
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-2.7

Drug-likeness / Medicinal Chemistry

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

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