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CAS 884504-72-7 CHEMBRDG-BB 4005752 molecular structure lightbox
CAS RN: 884504-72-7

CHEMBRDG-BB 4005752

  • Product code: SSC-199143
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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 884504-72-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

884504-72-7 / 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde

Standard CAS: 884504-72-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
884504-72-7
Multi CAS
No
Molecular Formula
C8H9NOS
Molecular Weight
167.230000
Exact Mass
167.040485
InChI
InChI=1S/C8H9NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h5H,1-4H2
InChIKey
DKERWJOGOMSSOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.14
TPSA
29.96

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
1.8
Consensus LogP
1.75
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

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

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