CAS RN: 1745-17-1
6-Heptenoic acid methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250328 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS1745-17-1
- Purity/Analytical Methods: >99.0%
1745-17-1 / methyl hept-6-enoate
Basic Information
CAS
1745-17-1
Multi CAS
No
Molecular Formula
C8H14O2
Molecular Weight
142.200000
Exact Mass
142.099380
SMILES
COC(=O)CCCCC=C
InChI
InChI=1S/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h3H,1,4-7H2,2H3
InChIKey
RCMPWMPPJYBDKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
40.68
TPSA
26.3
LogP / Solubility
WLOGP
1.91
MLOGP
1.67
XLogP3
2.5
Consensus LogP
2.03
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-2.23
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
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501
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