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CAS 33578-00-6 2-ETHYNYL-BENZOIC ACID molecular structure lightbox
CAS RN: 33578-00-6

2-ETHYNYL-BENZOIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260126 200mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-139731
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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 33578-00-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

33578-00-6 / 2-ethynylbenzoic acid

Standard CAS: 33578-00-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
33578-00-6
Multi CAS
No
Molecular Formula
C9H6O2
Molecular Weight
146.140000
Exact Mass
146.036779
InChI
InChI=1S/C9H6O2/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6H,(H,10,11)
InChIKey
IOSGANIYBODQTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.34
TPSA
37.3

LogP / Solubility

WLOGP
1.37
MLOGP
1.2
XLogP3
2.3
Consensus LogP
1.62
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
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)
-2.64

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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