CAS RN: 1794-24-7
BIS(DIETHYLAMINO)PHOSPHOROCHLORIDATE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1794-24-7
- Purity/Analytical Methods: >99.0%
1794-24-7 / N-[chloro(diethylamino)phosphoryl]-N-ethylethanamine
Basic Information
CAS
1794-24-7
Multi CAS
No
Molecular Formula
C8H20ClN2OP
Molecular Weight
226.680000
Exact Mass
226.100178
SMILES
CCN(CC)P(=O)(N(CC)CC)Cl
InChI
InChI=1S/C8H20ClN2OP/c1-5-10(6-2)13(9,12)11(7-3)8-4/h5-8H2,1-4H3
InChIKey
HKKBJRUSFKTHSU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
59.3
TPSA
23.55
LogP / Solubility
WLOGP
3.02
MLOGP
2.66
XLogP3
2.3
Consensus LogP
2.66
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.36
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
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- CAS RN: 1796-12-9
- Product Code: starshine_CAS1796-12-9
- Purity/Analytical method: >99.0%
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