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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1379822-09-9 / 1,5-diethynyl-2,4-dimethylbenzene
Basic Information
CAS
1379822-09-9
Multi CAS
No
Molecular Formula
C12H10
Molecular Weight
154.210000
Exact Mass
154.078250
SMILES
CC1=CC(=C(C=C1C#C)C#C)C
InChI
InChI=1S/C12H10/c1-5-11-8-12(6-2)10(4)7-9(11)3/h1-2,7-8H,3-4H3
InChIKey
HPFZIHSKAUBEON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
Molar refractivity
51.79
TPSA
0.0000
LogP / Solubility
WLOGP
2.27
MLOGP
1.99
XLogP3
3.1
Consensus LogP
2.45
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-2.05
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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4-Methyl-1-pentyne
- CAS RN: 7154-75-8
- Product Code: ICTM0269
- Purity/Analytical method: >98.0%(GC)
