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CAS 2438-03-1 2-Propylbenzoic acid molecular structure lightbox
CAS RN: 2438-03-1

2-Propylbenzoic acid

  • Product code: SSC-118702
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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 2438-03-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2438-03-1 / 2-propylbenzoic acid

Standard CAS: 2438-03-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2438-03-1
Multi CAS
No
Molecular Formula
C10H12O2
Molecular Weight
164.200000
Exact Mass
164.083730
SMILES
CCCC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C10H12O2/c1-2-5-8-6-3-4-7-9(8)10(11)12/h3-4,6-7H,2,5H2,1H3,(H,11,12)
InChIKey
GADSJKKDLMALGL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.4
TPSA
37.3

LogP / Solubility

WLOGP
2.34
MLOGP
2.05
XLogP3
3.4
Consensus LogP
2.6
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-2.06

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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