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CAS 34580-13-7 KETOTIFEN molecular structure lightbox
CAS RN: 34580-13-7

KETOTIFEN

  • Product code: SSC-141068
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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 34580-13-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

34580-13-7 / 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

Standard CAS: 34580-13-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
34580-13-7
Multi CAS
No
Molecular Formula
C19H19NOS
Molecular Weight
309.400000
Exact Mass
309.118735
InChI
InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
InChIKey
ZCVMWBYGMWKGHF-UHFFFAOYSA-N

Physical Properties

Melting Point
304 to 307 °F (NTP, 1992) 152-153 °C 191 °C (fumarate salt)
Physical Description
Crystals (from ethyl acetate). (NTP, 1992) Solid
Appearance
Crystals from ethyl acetate
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.32
H-bond acceptors
3
Molar refractivity
91.55
TPSA
20.31

LogP / Solubility

WLOGP
4.01
MLOGP
3.55
XLogP3
3.2
Consensus LogP
3.59
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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