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CAS 153086-37-4 2-(N,N-DIPROPYL)AMINO ANISOLE-4-SULFONIC ACID molecular structure lightbox
CAS RN: 153086-37-4

2-(N,N-DIPROPYL)AMINO ANISOLE-4-SULFONIC ACID

  • Product code: SSC-062690
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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 153086-37-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

153086-37-4 / 3-(dipropylamino)-4-methoxybenzenesulfonic acid

Standard CAS: 153086-37-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153086-37-4
Multi CAS
No
Molecular Formula
C13H21NO4S
Molecular Weight
287.380000
Exact Mass
287.119129
SMILES
CCCN(CCC)C1=C(C=CC(=C1)S(=O)(=O)O)OC
InChI
InChI=1S/C13H21NO4S/c1-4-8-14(9-5-2)12-10-11(19(15,16)17)6-7-13(12)18-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16,17)
InChIKey
RJPSRICWXREMFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.6
TPSA
66.84

LogP / Solubility

WLOGP
2.57
MLOGP
2.27
XLogP3
2.6
Consensus LogP
2.48
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.5
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

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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