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CAS 263703-32-8 2-CYANOPROP-2-ENOIC ACID molecular structure lightbox
CAS RN: 263703-32-8

2-CYANOPROP-2-ENOIC ACID

  • Product code: SSC-123817
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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 263703-32-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

263703-32-8 / 2-cyanoprop-2-enoate;dicyclohexylazanium

Standard CAS: 263703-32-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
263703-32-8
Multi CAS
No
Molecular Formula
C16H26N2O2
Molecular Weight
278.390000
Exact Mass
278.199428
SMILES
C=C(C#N)C(=O)[O-].C1CCC(CC1)[NH2+]C2CCCCC2
InChI
InChI=1S/C12H23N.C4H3NO2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(2-5)4(6)7/h11-13H,1-10H2;1H2,(H,6,7)
InChIKey
KBUNPAIJSVOOSU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.43
TPSA
80.53

LogP / Solubility

WLOGP
1.03
MLOGP
0.92
XLogP3
1.03
Consensus LogP
0.99
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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