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CAS 225648-21-5 2-(4-METHOXY PHENYL)BENZOTHIOPHENE-6-OL molecular structure lightbox
CAS RN: 225648-21-5

2-(4-METHOXY PHENYL)BENZOTHIOPHENE-6-OL

  • Product code: SSC-110338
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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 225648-21-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

225648-21-5 / 2-(4-methoxyphenyl)-1-benzothiophen-6-ol

Standard CAS: 225648-21-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
225648-21-5
Multi CAS
No
Molecular Formula
C15H12O2S
Molecular Weight
256.300000
Exact Mass
256.055801
SMILES
COC1=CC=C(C=C1)C2=CC3=C(S2)C=C(C=C3)O
InChI
InChI=1S/C15H12O2S/c1-17-13-6-3-10(4-7-13)14-8-11-2-5-12(16)9-15(11)18-14/h2-9,16H,1H3
InChIKey
VZUFJMKTXKURRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.48
TPSA
29.46

LogP / Solubility

WLOGP
4.28
MLOGP
3.78
XLogP3
4.2
Consensus LogP
4.09
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.24

Drug-likeness / Medicinal Chemistry

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

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