CAS RN: 127910-32-1
(E)-(+/-)-2-AMINO-4-METHYL-5-PHOSPHONO-3-PENTENOIC ACID ETHYL ESTER
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS127910-32-1
- Purity/Analytical Methods: >99.0%
127910-32-1 / [(E)-4-amino-5-ethoxy-2-methyl-5-oxopent-2-enyl]phosphonic acid
Basic Information
CAS
127910-32-1
Multi CAS
No
Molecular Formula
C8H16NO5P
Molecular Weight
237.190000
Exact Mass
237.076610
SMILES
CCOC(=O)C(/C=C(\C)/CP(=O)(O)O)N
InChI
InChI=1S/C8H16NO5P/c1-3-14-8(10)7(9)4-6(2)5-15(11,12)13/h4,7H,3,5,9H2,1-2H3,(H2,11,12,13)/b6-4+
InChIKey
OKDOWCKDTWNRCB-GQCTYLIASA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
55.28
TPSA
109.85
LogP / Solubility
MLOGP
0.01
XLogP3
-3.4
Consensus LogP
-1.13
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.17
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
2
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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