Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
14596-55-5 / 2-(methylamino)ethylphosphonic acid
Basic Information
CAS
14596-55-5
Multi CAS
No
Molecular Formula
C3H10NO3P
Molecular Weight
139.090000
Exact Mass
139.039830
SMILES
CNCCP(=O)(O)O
InChI
InChI=1S/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)
InChIKey
KMMKKNKMHUQJAW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
3
Molar refractivity
30.84
TPSA
69.56
LogP / Solubility
WLOGP
-0.62
MLOGP
-0.55
XLogP3
-4.3
Consensus LogP
-1.82
Log S (ESOL)
-0.12
Class (ESOL)
Very soluble
Log S (Ali)
-0.26
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.41
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.01
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
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