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CAS 1315312-75-4 1315312-75-4 molecular structure lightbox
CAS RN: 1315312-75-4

1315312-75-4

  • Product code: SSC-038668
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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 1315312-75-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1315312-75-4 / 6-methoxy-1-benzothiophene-3-carbonitrile

Standard CAS: 1315312-75-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1315312-75-4
Multi CAS
No
Molecular Formula
C10H7NOS
Molecular Weight
189.240000
Exact Mass
189.024835
SMILES
COC1=CC2=C(C=C1)C(=CS2)C#N
InChI
InChI=1S/C10H7NOS/c1-12-8-2-3-9-7(5-11)6-13-10(9)4-8/h2-4,6H,1H3
InChIKey
JOFMSQFUQZQHDA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.09
TPSA
33.02

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.6
Consensus LogP
2.61
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9

Drug-likeness / Medicinal Chemistry

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

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