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CAS 1716-12-7 Sodium 4-Phenylbutyrate molecular structure lightbox
CAS RN: 1716-12-7

Sodium 4-Phenylbutyrate

  • Product code: SSC-075574
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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: ≥97%
  • 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 1716-12-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry

1716-12-7 / sodium 4-phenylbutanoate

Standard CAS: 1716-12-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1716-12-7
Multi CAS
No
Molecular Formula
C10H11NaO2
Molecular Weight
186.180000
Exact Mass
186.065674
SMILES
C1=CC=C(C=C1)CCCC(=O)[O-].[Na+]
InChI
InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1
InChIKey
VPZRWNZGLKXFOE-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
44.39
TPSA
40.13

LogP / Solubility

WLOGP
-2.24
MLOGP
-1.97
XLogP3
-2.24
Consensus LogP
-2.15
Log S (ESOL)
0.34
Class (ESOL)
Highly soluble
Log S (Ali)
0.53
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.51
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-5.44

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (93.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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