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CAS 152686-07-2 2-(2-Methyl-benzyl)-butyric acid molecular structure lightbox
CAS RN: 152686-07-2

2-(2-Methyl-benzyl)-butyric acid

  • Product code: SSC-062428
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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: 0.25g
  • 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 152686-07-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

152686-07-2 / 2-[(2-methylphenyl)methyl]butanoic acid

Standard CAS: 152686-07-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152686-07-2
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
SMILES
CCC(CC1=CC=CC=C1C)C(=O)O
InChI
InChI=1S/C12H16O2/c1-3-10(12(13)14)8-11-7-5-4-6-9(11)2/h4-7,10H,3,8H2,1-2H3,(H,13,14)
InChIKey
LZQXCZAMTDDSRO-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
56.3
TPSA
37.3

LogP / Solubility

WLOGP
2.65
MLOGP
2.33
XLogP3
3
Consensus LogP
2.66
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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