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CAS 134-30-5 Citroxin molecular structure lightbox
CAS RN: 134-30-5

Citroxin

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Batchno.20250906 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS134-30-5
  • Purity/Analytical Methods: >99.0%
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134-30-5 / 2-hydroxypropane-1,2,3-tricarboxylic acid;quinolin-8-ol

Standard CAS: 134-30-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
134-30-5
Multi CAS
No
Molecular Formula
C15H15NO8
Molecular Weight
337.280000
Exact Mass
337.079766
SMILES
C1=CC2=C(C(=C1)O)N=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C9H7NO.C6H8O7/c11-8-5-1-3-7-4-2-6-10-9(7)8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6,11H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
GTOQWWQKBBZILU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
5
Molar refractivity
80.5
TPSA
165.25

LogP / Solubility

WLOGP
0.69
MLOGP
0.63
XLogP3
0.69
Consensus LogP
0.67
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-4.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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

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