CAS RN: 125678-52-6
Diethylaminopropyne formate
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.20260420 | 10kg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS125678-52-6
- Purity/Analytical Methods: >99.0%
125678-52-6 / N,N-diethylprop-2-yn-1-amine;formic acid
Basic Information
CAS
125678-52-6
Multi CAS
No
Molecular Formula
C8H15NO2
Molecular Weight
157.210000
Exact Mass
157.110279
SMILES
CCN(CC)CC#C.C(=O)O
InChI
InChI=1S/C7H13N.CH2O2/c1-4-7-8(5-2)6-3;2-1-3/h1H,5-7H2,2-3H3;1H,(H,2,3)
InChIKey
FZMMJXJELVVLLB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.31
TPSA
40.54
LogP / Solubility
WLOGP
0.66
MLOGP
0.58
XLogP3
0.66
Consensus LogP
0.63
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
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)
-3.21
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
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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