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CAS 38261-81-3 (S)-2-Methylbutyl p-Toluenesulfonate molecular structure lightbox
CAS RN: 38261-81-3

(S)-2-Methylbutyl p-Toluenesulfonate

  • Product code: SSC-145799
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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: 5g
  • 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 38261-81-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

38261-81-3 / [(2S)-2-methylbutyl] 4-methylbenzenesulfonate

Standard CAS: 38261-81-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
38261-81-3
Multi CAS
Yes
Molecular Formula
C12H18O3S
Molecular Weight
242.340000
Exact Mass
242.097666
InChI
InChI=1S/C12H18O3S/c1-4-10(2)9-15-16(13,14)12-7-5-11(3)6-8-12/h5-8,10H,4,9H2,1-3H3/t10-/m0/s1
InChIKey
HPEVJTNZYIMANV-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
63.77
TPSA
43.37

LogP / Solubility

WLOGP
2.75
MLOGP
2.42
XLogP3
3.1
Consensus LogP
2.76
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly 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)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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