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CAS 672308-35-9 (E)-1-(10-Carboxydecyl)-4-((3-Methylbenzo[D]Thiazol-2(3H)-Ylidene)Methyl)Quinolin-1-Ium Bromide(WXC00718) molecular structure lightbox
CAS RN: 672308-35-9

(E)-1-(10-Carboxydecyl)-4-((3-Methylbenzo[D]Thiazol-2(3H)-Ylidene)Methyl)Quinolin-1-Ium Bromide(WXC00718)

  • Product code: SSC-176880
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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 672308-35-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

672308-35-9 / 11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid bromide

Standard CAS: 672308-35-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
672308-35-9
Multi CAS
Yes
Molecular Formula
BC29H35O2Rn2S
Molecular Weight
555.600000
Exact Mass
554.160260
InChI
InChI=1S/C29H34N2O2S.BrH/c1-30-26-16-11-12-17-27(26)34-28(30)22-23-19-21-31(25-15-10-9-14-24(23)25)20-13-7-5-3-2-4-6-8-18-29(32)33;/h9-12,14-17,19,21-22H,2-8,13,18,20H2,1H3;1H
InChIKey
HVIUKFSPRKFJIZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.38
Rotatable bonds
12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
142.01
TPSA
44.42

LogP / Solubility

WLOGP
4.27
MLOGP
3.8
XLogP3
4.27
Consensus LogP
4.11
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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