[email protected]
CAS 112901-68-5 Anifostine trihydrate molecular structure lightbox
CAS RN: 112901-68-5

Anifostine trihydrate

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250520 1ml In stock Inquiry
  • Product code: starshine_CAS112901-68-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

112901-68-5 / 2-(3-aminopropylamino)ethylsulfanylphosphonic acid;trihydrate

Amifostine trihydrate | RefChem:915678 | 806-322-5

Standard CAS: 112901-68-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112901-68-5
Multi CAS
Yes
Molecular Formula
C5H21N2O6PS
Molecular Weight
268.270000
Exact Mass
268.085795
SMILES
C(CN)CNCCSP(=O)(O)O.O.O.O
InChI
InChI=1S/C5H15N2O3PS.3H2O/c6-2-1-3-7-4-5-12-11(8,9)10;;;/h7H,1-6H2,(H2,8,9,10);3*1H2
InChIKey
TXQPXJKRNHJWAX-UHFFFAOYSA-N
Synonyms
Amifostine trihydrate RefChem:915678 806-322-5 Anifostine trihydrate S-(2-((3-aminopropyl)amino)ethyl) O,O-dihydrogen phosphorothioate trihydrate

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
61.88
TPSA
190.08

LogP / Solubility

WLOGP
-2.72
MLOGP
-2.39
XLogP3
-2.72
Consensus LogP
-2.61
Log S (ESOL)
0.67
Class (ESOL)
Highly soluble
Log S (Ali)
0.21
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.02
Class (SILICOS-IT)
Highly 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)
-6.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

Customers Also Viewed

Get In Touch

Contact Us