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CAS 118419-93-5 3-(2-CHLORO-3-PYRIDYL)ACRYLIC ACID molecular structure lightbox
CAS RN: 118419-93-5

3-(2-CHLORO-3-PYRIDYL)ACRYLIC ACID

  • Product code: SSC-018183
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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 118419-93-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

118419-93-5 / (E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid

(2E)-3-(2-CHLOROPYRIDIN-3-YL)PROP-2-ENOIC ACID | 3-(2-Chloropyridin-3-yl)acrylic acid | 3-(2-CHLORO-3-PYRIDYL)ACRYLIC ACID

Standard CAS: 118419-93-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118419-93-5
Multi CAS
Yes
Molecular Formula
C8H6ClNO2
Molecular Weight
183.590000
Exact Mass
183.008706
SMILES
C1=CC(=C(N=C1)Cl)/C=C/C(=O)O
InChI
InChI=1S/C8H6ClNO2/c9-8-6(2-1-5-10-8)3-4-7(11)12/h1-5H,(H,11,12)/b4-3+
InChIKey
PJLXTJJEXKSZAF-ONEGZZNKSA-N
Synonyms
(2E)-3-(2-CHLOROPYRIDIN-3-YL)PROP-2-ENOIC ACID 3-(2-Chloropyridin-3-yl)acrylic acid 3-(2-CHLORO-3-PYRIDYL)ACRYLIC ACID (E)-3-(2-chloropyridin-3-yl)prop-2-enoic Acid (E)-3-(2-Chloropyridin-3-yl)acrylic acid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.92
TPSA
50.19

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
1.8
Consensus LogP
1.75
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately 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)
-2.54

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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