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: 0.25g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
139633-98-0 / (1-ethynylcyclopropyl)benzene
Basic Information
CAS
139633-98-0
Multi CAS
No
Molecular Formula
C11H10
Molecular Weight
142.200000
Exact Mass
142.078250
SMILES
C#CC1(CC1)C2=CC=CC=C2
InChI
InChI=1S/C11H10/c1-2-11(8-9-11)10-6-4-3-5-7-10/h1,3-7H,8-9H2
InChIKey
JZMJNHMUPFGYFK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
Molar refractivity
46.19
TPSA
0.0000
LogP / Solubility
WLOGP
2.35
MLOGP
2.06
XLogP3
3.1
Consensus LogP
2.5
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-1.92
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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CGP 52432
- CAS RN: 139667-74-6
- Product Code: starshine_CAS139667-74-6
- Purity/Analytical method: >99.0%
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