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CAS 1453-06-1 4-(2,5-dimethylphenyl)butanoic acid molecular structure lightbox
CAS RN: 1453-06-1

4-(2,5-dimethylphenyl)butanoic acid

  • Product code: SSC-056627
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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 1453-06-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1453-06-1 / 4-(2,5-dimethylphenyl)butanoic acid

Standard CAS: 1453-06-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1453-06-1
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
SMILES
CC1=CC(=C(C=C1)C)CCCC(=O)O
InChI
InChI=1S/C12H16O2/c1-9-6-7-10(2)11(8-9)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKey
XNTQOUBHYSKYOI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.49
TPSA
37.3

LogP / Solubility

WLOGP
2.71
MLOGP
2.38
XLogP3
2.8
Consensus LogP
2.63
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly 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)
-1.97

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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