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CAS 1082386-59-1 2-Cyano-3-(3-pyridyl)propionic Acid molecular structure lightbox
CAS RN: 1082386-59-1

2-Cyano-3-(3-pyridyl)propionic Acid

  • Product code: SSC-009498
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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: 5g
  • 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 1082386-59-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1082386-59-1 / 2-cyano-3-pyridin-3-ylpropanoic acid

2-Cyano-3-(3-pyridyl)propionic Acid | 2-Cyano-3-(pyridin-3-yl)propanoic acid | MFCD11593006

Standard CAS: 1082386-59-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1082386-59-1
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
SMILES
C1=CC(=CN=C1)CC(C#N)C(=O)O
InChI
InChI=1S/C9H8N2O2/c10-5-8(9(12)13)4-7-2-1-3-11-6-7/h1-3,6,8H,4H2,(H,12,13)
InChIKey
XTSMAXSOGVGSBQ-UHFFFAOYSA-N
Synonyms
2-Cyano-3-(3-pyridyl)propionic Acid 2-Cyano-3-(pyridin-3-yl)propanoic acid MFCD11593006 AC2857 AKOS006315203

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.68
TPSA
73.98

LogP / Solubility

WLOGP
0.85
MLOGP
0.74
XLogP3
0.6
Consensus LogP
0.73
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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