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CAS 1114-81-4 O-PHOSPHO-L-THREONINE molecular structure lightbox
CAS RN: 1114-81-4

O-PHOSPHO-L-THREONINE

Product Availability

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1 package records1 with current stock
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250125 50mg / 250mg / 1g / 5g Confirm by inquiry Hebei, Shanghai, Shandong Inquiry
  • Product code: starshine_CAS1114-81-4
  • Purity/Analytical Methods: >99.0%
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1114-81-4 / (2S,3R)-2-amino-3-phosphonooxybutanoic acid

O-phosphonothreonine | DL-Threonine dihydrogen phosphate | EINECS 248-512-5

Standard CAS: 1114-81-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1114-81-4
Multi CAS
Yes
Molecular Formula
C4H10NO6P
Molecular Weight
199.100000
Exact Mass
199.024574
SMILES
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O
InChI
InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1
InChIKey
USRGIUJOYOXOQJ-GBXIJSLDSA-N
Synonyms
O-phosphonothreonine DL-Threonine dihydrogen phosphate EINECS 248-512-5 DTXSID10912145 NSC 89296

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
38.2
TPSA
130.08

LogP / Solubility

WLOGP
-1.1
MLOGP
-0.97
XLogP3
-4.7
Consensus LogP
-2.26
Log S (ESOL)
-0.11
Class (ESOL)
Very soluble
Log S (Ali)
-0.4
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.52
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)
-4.72

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
2.5

Safety & Transport

Pictogram(s)
Irritant Corrosive
Signal
Warning Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P280, P302+P352, P321, P332+P317, and P362+P364 P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501

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