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CAS 1523541-95-8 oxalic acid molecular structure lightbox
CAS RN: 1523541-95-8

oxalic acid

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Batchno.20251228 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1523541-95-8
  • Purity/Analytical Methods: >99.0%
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1523541-95-8 / oxalic acid;(2R,5S)-1,2,5-trimethylpiperazine

Standard CAS: 1523541-95-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1523541-95-8
Multi CAS
No
Molecular Formula
C9H18N2O4
Molecular Weight
218.250000
Exact Mass
218.126657
SMILES
C[C@@H]1CN[C@H](CN1C)C.C(=O)(C(=O)O)O
InChI
InChI=1S/C7H16N2.C2H2O4/c1-6-5-9(3)7(2)4-8-6;3-1(4)2(5)6/h6-8H,4-5H2,1-3H3;(H,3,4)(H,5,6)/t6-,7+;/m0./s1
InChIKey
NBBIBDQOZBEFCJ-UOERWJHTSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
54.83
TPSA
89.87

LogP / Solubility

WLOGP
-0.55
MLOGP
-0.48
XLogP3
-0.55
Consensus LogP
-0.53
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.63
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)
-4.44

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
2.5

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