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CAS 2243-32-5 PENTAMETHYLBENZOIC ACID molecular structure lightbox
CAS RN: 2243-32-5

PENTAMETHYLBENZOIC ACID

  • Product code: SSC-109378
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 5g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2243-32-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Shanghai Inquiry
0.25g ≥95% 2 In Stock Hong Kong Inquiry
5g ≥95% 2 In Stock Shenzhen Inquiry
1g ≥95% 1 In Stock Hong Kong Inquiry

2243-32-5 / 2,3,4,5,6-pentamethylbenzoic acid

Standard CAS: 2243-32-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2243-32-5
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
SMILES
CC1=C(C(=C(C(=C1C)C)C(=O)O)C)C
InChI
InChI=1S/C12H16O2/c1-6-7(2)9(4)11(12(13)14)10(5)8(6)3/h1-5H3,(H,13,14)
InChIKey
MNLKGWIYXCKWBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.09
TPSA
37.3

LogP / Solubility

WLOGP
2.93
MLOGP
2.57
XLogP3
3.3
Consensus LogP
2.93
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-1.81

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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