CAS RN: 1189890-98-9
Oxolinic acid-D5
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250513 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1189890-98-9
- Purity/Analytical Methods: >99.0%
1189890-98-9 / 8-oxo-5-(1,1,2,2,2-pentadeuterioethyl)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
Oxolinic Acid-d5 | 8-oxo-5-(1,1,2,2,2-pentadeuterioethyl)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid | Oxolinic acid D5
Basic Information
CAS
1189890-98-9
Multi CAS
No
Molecular Formula
C13H11NO5
Molecular Weight
266.260000
Exact Mass
266.095106
SMILES
[2H]C([2H])([2H])C([2H])([2H])N1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O
InChI
InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/i1D3,2D2
InChIKey
KYGZCKSPAKDVKC-ZBJDZAJPSA-N
Synonyms
Oxolinic Acid-d5
8-oxo-5-(1,1,2,2,2-pentadeuterioethyl)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
Oxolinic acid D5
Oxolinic-d5 Acid (ethyl-d5)
SCHEMBL29820802
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
66.96
TPSA
77.76
LogP / Solubility
WLOGP
1.45
MLOGP
1.28
XLogP3
-0.2
Consensus LogP
0.84
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately 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)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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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