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CAS 138-60-3 Chelidamic acid molecular structure lightbox
CAS RN: 138-60-3

Chelidamic acid

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10 package records10 with current stock2 grade groups
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  • Product code: starshine_CAS138-60-3
  • Purity/Analytical Methods: >99.0%
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138-60-3 / 4-oxo-1H-pyridine-2,6-dicarboxylic acid

Standard CAS: 138-60-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
138-60-3
Multi CAS
No
Molecular Formula
C7H5NO5
Molecular Weight
183.120000
Exact Mass
183.016772
SMILES
C1=C(NC(=CC1=O)C(=O)O)C(=O)O
InChI
InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)
InChIKey
XTLJJHGQACAZMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
40.98
TPSA
107.46

LogP / Solubility

WLOGP
-0.23
MLOGP
-0.2
XLogP3
-0.4
Consensus LogP
-0.28
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.9
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
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

Drug-likeness / Medicinal Chemistry

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

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 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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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