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CAS 127910-31-0 (E)-2-amino-4-methyl-5-phosphono-3-pentenoic acid molecular structure lightbox
CAS RN: 127910-31-0

(E)-2-amino-4-methyl-5-phosphono-3-pentenoic acid

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251023 100mg In stock Shanghai Inquiry
Batchno.20260303 10mg In stock Shanghai Inquiry
Batchno.20250925 25mg In stock Shanghai Inquiry
Batchno.20250705 50mg In stock Shanghai Inquiry
  • Product code: LINE905244
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127910-31-0 / (E)-2-amino-4-methyl-5-phosphonopent-3-enoic acid

Standard CAS: 127910-31-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
127910-31-0
Multi CAS
No
Molecular Formula
C6H12NO5P
Molecular Weight
209.140000
Exact Mass
209.045309
SMILES
C/C(=C\C(C(=O)O)N)/CP(=O)(O)O
InChI
InChI=1S/C6H12NO5P/c1-4(3-13(10,11)12)2-5(7)6(8)9/h2,5H,3,7H2,1H3,(H,8,9)(H2,10,11,12)/b4-2+
InChIKey
BDYHNCZIGYIOGJ-DUXPYHPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
4
Molar refractivity
46.28
TPSA
120.85

LogP / Solubility

WLOGP
-0.48
MLOGP
-0.42
XLogP3
-4.1
Consensus LogP
-1.67
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.1
Class (SILICOS-IT)
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)
-4.33

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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