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CAS 31139-87-4 TIPEPIDINE HIBENZATE molecular structure lightbox
CAS RN: 31139-87-4

TIPEPIDINE HIBENZATE

  • Product code: SSC-136401
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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 31139-87-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

31139-87-4 / 3-(dithiophen-2-ylmethylidene)-1-methylpiperidine;2-(4-hydroxybenzoyl)benzoic acid

Standard CAS: 31139-87-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31139-87-4
Multi CAS
Yes
Molecular Formula
C29H27NO4S2
Molecular Weight
517.700000
Exact Mass
517.138151
InChI
InChI=1S/C15H17NS2.C14H10O4/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14;15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h3-4,6-7,9-10H,2,5,8,11H2,1H3;1-8,15H,(H,17,18)
InChIKey
KEEAAKGKVVTPOM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
22
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
146.33
TPSA
77.84

LogP / Solubility

WLOGP
6.66
MLOGP
5.9
XLogP3
6.66
Consensus LogP
6.41
Log S (ESOL)
-7.37
Class (ESOL)
Insoluble
Log S (Ali)
-8.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.15

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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