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CAS 20651-72-3 Benzoic acid, 3-butyl- molecular structure lightbox
CAS RN: 20651-72-3

Benzoic acid, 3-butyl-

  • Product code: SSC-097302
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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 20651-72-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

20651-72-3 / 3-butylbenzoic acid

Standard CAS: 20651-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20651-72-3
Multi CAS
No
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
SMILES
CCCCC1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C11H14O2/c1-2-3-5-9-6-4-7-10(8-9)11(12)13/h4,6-8H,2-3,5H2,1H3,(H,12,13)
InChIKey
BDLOUJHJYJKMON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.01
TPSA
37.3

LogP / Solubility

WLOGP
2.73
MLOGP
2.4
XLogP3
3.9
Consensus LogP
3.01
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.56
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)
-1.87

Drug-likeness / Medicinal Chemistry

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

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