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CAS 29636-96-2 2,3,3-triMethyl-1-(3-sulfopropyl)-3H-IndoliuM,hydroxide,inner salt molecular structure lightbox
CAS RN: 29636-96-2

2,3,3-triMethyl-1-(3-sulfopropyl)-3H-IndoliuM,hydroxide,inner salt

  • Product code: SSC-132663
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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 29636-96-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

29636-96-2 / 3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate

Standard CAS: 29636-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29636-96-2
Multi CAS
No
Molecular Formula
C14H19NO3S
Molecular Weight
281.370000
Exact Mass
281.108565
InChI
InChI=1S/C14H19NO3S/c1-11-14(2,3)12-7-4-5-8-13(12)15(11)9-6-10-19(16,17)18/h4-5,7-8H,6,9-10H2,1-3H3
InChIKey
SWJIXAVSSKFOEY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
74.12
TPSA
60.21

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
1.3
Consensus LogP
1.7
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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