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CAS 10134-91-5 BENZO[B]THIOPHENE-7-CARBALDEHYDE molecular structure lightbox
CAS RN: 10134-91-5

BENZO[B]THIOPHENE-7-CARBALDEHYDE

  • Product code: SSC-002187
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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 10134-91-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

10134-91-5 / 1-benzothiophene-7-carbaldehyde

1-Benzothiophene-7-carbaldehyde | RefChem:429644 | 805-514-6

Standard CAS: 10134-91-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10134-91-5
Multi CAS
No
Molecular Formula
C9H6OS
Molecular Weight
162.210000
Exact Mass
162.013936
SMILES
C1=CC2=C(C(=C1)C=O)SC=C2
InChI
InChI=1S/C9H6OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-6H
InChIKey
WSSVAOKEXMFMIO-UHFFFAOYSA-N
Synonyms
1-Benzothiophene-7-carbaldehyde RefChem:429644 805-514-6 benzo[b]thiophene-7-carbaldehyde Benzo[b]thiophene-7-carboxaldehyde

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.21
TPSA
17.07

LogP / Solubility

WLOGP
2.71
MLOGP
2.38
XLogP3
2.4
Consensus LogP
2.5
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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