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CAS 1123169-39-0 1-ethyl-2-oxo-1,2-dihydro-4-pyridinecarboxylic acid(SALTDATA: FREE) molecular structure lightbox
CAS RN: 1123169-39-0

1-ethyl-2-oxo-1,2-dihydro-4-pyridinecarboxylic acid(SALTDATA: FREE)

  • Product code: SSC-012764
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1123169-39-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1123169-39-0 / 1-ethyl-2-oxopyridine-4-carboxylic acid

1-Ethyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid | DTXSID30653245 | RefChem:432413

Standard CAS: 1123169-39-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1123169-39-0
Multi CAS
No
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
SMILES
CCN1C=CC(=CC1=O)C(=O)O
InChI
InChI=1S/C8H9NO3/c1-2-9-4-3-6(8(11)12)5-7(9)10/h3-5H,2H2,1H3,(H,11,12)
InChIKey
MZLMUTMYNUZZTC-UHFFFAOYSA-N
Synonyms
1-Ethyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid DTXSID30653245 RefChem:432413 DTXCID60603995 850-306-0

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.34
TPSA
59.3

LogP / Solubility

WLOGP
0.57
MLOGP
0.49
Consensus LogP
0.35
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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