CAS RN: 1026380-17-5
Benzeneacetic acid, 4-(Methoxycarbonyl)-α,α-di-2-propyn-1-yl-, Methyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250925 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1026380-17-5
- Purity/Analytical Methods: >99.0%
1026380-17-5 / methyl 4-(4-methoxycarbonylhepta-1,6-diyn-4-yl)benzoate
Methyl 4-(4-(methoxycarbonyl)hepta-1,6-diyn-4-yl)benzoate | Benzeneacetic acid, 4-(methoxycarbonyl)-alpha,alpha-di-2-propyn-1-yl-, methyl ester | methyl 4-(4-methoxycarbonylhepta-1,6-diyn-4-yl)benzoate
Basic Information
CAS
1026380-17-5
Multi CAS
No
Molecular Formula
C17H16O4
Molecular Weight
284.310000
Exact Mass
284.104859
SMILES
COC(=O)C1=CC=C(C=C1)C(CC#C)(CC#C)C(=O)OC
InChI
InChI=1S/C17H16O4/c1-5-11-17(12-6-2,16(19)21-4)14-9-7-13(8-10-14)15(18)20-3/h1-2,7-10H,11-12H2,3-4H3
InChIKey
XLNKCMVSYGASNC-UHFFFAOYSA-N
Synonyms
Methyl 4-(4-(methoxycarbonyl)hepta-1,6-diyn-4-yl)benzoate
Benzeneacetic acid, 4-(methoxycarbonyl)-alpha,alpha-di-2-propyn-1-yl-, methyl ester
methyl 4-(4-methoxycarbonylhepta-1,6-diyn-4-yl)benzoate
FM423F53GD
CS-M2286
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
78.38
TPSA
52.6
LogP / Solubility
WLOGP
1.93
MLOGP
1.71
XLogP3
2.6
Consensus LogP
2.08
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly 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)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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