Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 100g, 25g, 500g
- Available purity: >97%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 5 In Stock | Beijing | Inquiry |
| 10g | >97% | 4 In Stock | Shenzhen | Inquiry |
| 100g | >97% | 3 In Stock | Shanghai | Inquiry |
| 25g | >97% | 2 In Stock | Beijing | Inquiry |
| 500g | >97% | 0 Out of Stock | Beijing | Inquiry |
13831-03-3 / tert-butyl prop-2-ynoate
Basic Information
CAS
13831-03-3
Multi CAS
No
Molecular Formula
C7H10O2
Molecular Weight
126.150000
Exact Mass
126.068080
SMILES
CC(C)(C)OC(=O)C#C
InChI
InChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3
InChIKey
XGTPDIIFEPTULX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
34.68
TPSA
26.3
LogP / Solubility
WLOGP
0.96
MLOGP
0.84
XLogP3
1.6
Consensus LogP
1.13
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
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)
-2.81
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)
Flammable
Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
Customers Also Viewed
-
-
-
3-Chloro-2-hydroxypropyl Methacrylate (stabilized with HQ)
- CAS RN: 13159-52-9
- Product Code: ICTC2105
- Purity/Analytical method: >83.0%(GC)
-
-
-
