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CAS 1000045-93-1 methyl 2-oxo-1,2,3,4-tetrahydroquinoline-7-carboxylate molecular structure lightbox
CAS RN: 1000045-93-1

methyl 2-oxo-1,2,3,4-tetrahydroquinoline-7-carboxylate

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Batchno.20260530 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1000045-93-1
  • Purity/Analytical Methods: >99.0%
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1000045-93-1 / methyl 2-oxo-3,4-dihydro-1H-quinoline-7-carboxylate

methyl 2-oxo-1,2,3,4-tetrahydroquinoline-7-carboxylate | 1000045-93-1 | RefChem:814569

Standard CAS: 1000045-93-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000045-93-1
Multi CAS
No
Molecular Formula
C11H11NO3
Molecular Weight
205.210000
Exact Mass
205.073893
SMILES
COC(=O)C1=CC2=C(CCC(=O)N2)C=C1
InChI
InChI=1S/C11H11NO3/c1-15-11(14)8-3-2-7-4-5-10(13)12-9(7)6-8/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKey
BUGJUSPLIAWGKT-UHFFFAOYSA-N
Synonyms
methyl 2-oxo-1,2,3,4-tetrahydroquinoline-7-carboxylate 1000045-93-1 RefChem:814569 980-708-2 methyl 2-oxo-3,4-dihydro-1H-quinoline-7-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.73
TPSA
55.4

LogP / Solubility

WLOGP
1.36
MLOGP
1.2
XLogP3
0.9
Consensus LogP
1.15
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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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