CAS RN: 15049-86-2
AMINOPROPYLIDENE DIPHOSPHONIC ACID
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.20260306 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS15049-86-2
- Purity/Analytical Methods: >99.0%
15049-86-2 / (1-amino-1-phosphonopropyl)phosphonic acid
Basic Information
CAS
15049-86-2
Multi CAS
No
Molecular Formula
C3H11NO6P2
Molecular Weight
219.070000
Exact Mass
219.006161
SMILES
CCC(N)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C3H11NO6P2/c1-2-3(4,11(5,6)7)12(8,9)10/h2,4H2,1H3,(H2,5,6,7)(H2,8,9,10)
InChIKey
PCTMREJZUSEOQD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
5
Molar refractivity
41.3
TPSA
141.08
LogP / Solubility
WLOGP
-0.64
MLOGP
-0.56
XLogP3
-5.7
Consensus LogP
-2.3
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.92
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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