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CAS 1246471-39-5 4-Methoxybenzo[d]oxazole-2(3H)-thione molecular structure lightbox
CAS RN: 1246471-39-5

4-Methoxybenzo[d]oxazole-2(3H)-thione

  • Product code: SSC-028672
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • 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 1246471-39-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Beijing Inquiry
0.25g >97% 0 Out of Stock Shenzhen Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

1246471-39-5 / 4-methoxy-3H-1,3-benzoxazole-2-thione

Standard CAS: 1246471-39-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246471-39-5
Multi CAS
No
Molecular Formula
C8H7NO2S
Molecular Weight
181.210000
Exact Mass
181.019750
SMILES
COC1=CC=CC2=C1NC(=S)O2
InChI
InChI=1S/C8H7NO2S/c1-10-5-3-2-4-6-7(5)9-8(12)11-6/h2-4H,1H3,(H,9,12)
InChIKey
KNQYHNDFKVAMEI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.95
TPSA
38.16

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
1.7
Consensus LogP
2.13
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-2.05

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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