CAS RN: 1313274-93-9
2-(Boc-amino)oct-7-enoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260325 | 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1313274-93-9
- Purity/Analytical Methods: >99.0%
1313274-93-9 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid
Basic Information
CAS
1313274-93-9
Multi CAS
No
Molecular Formula
C13H23NO4
Molecular Weight
257.330000
Exact Mass
257.162708
SMILES
CC(C)(C)OC(=O)NC(CCCCC=C)C(=O)O
InChI
InChI=1S/C13H23NO4/c1-5-6-7-8-9-10(11(15)16)14-12(17)18-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,17)(H,15,16)
InChIKey
LFGCDZGIEOJPMD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.69
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
69.46
TPSA
75.63
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2.9
Consensus LogP
2.67
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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