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CAS 179897-99-5 TERT-BUTYL 7-METHOXY-4-OXO-3,4-DIHYDROQUINOLINE-1(2H)-CARBOXYLATE molecular structure lightbox
CAS RN: 179897-99-5

TERT-BUTYL 7-METHOXY-4-OXO-3,4-DIHYDROQUINOLINE-1(2H)-CARBOXYLATE

  • Product code: SSC-080232
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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 179897-99-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

179897-99-5 / tert-butyl 7-methoxy-4-oxo-2,3-dihydroquinoline-1-carboxylate

Standard CAS: 179897-99-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179897-99-5
Multi CAS
No
Molecular Formula
C15H19NO4
Molecular Weight
277.310000
Exact Mass
277.131408
SMILES
CC(C)(C)OC(=O)N1CCC(=O)C2=C1C=C(C=C2)OC
InChI
InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-8-7-13(17)11-6-5-10(19-4)9-12(11)16/h5-6,9H,7-8H2,1-4H3
InChIKey
MSTZRUVWTJKSGP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
75.52
TPSA
55.84

LogP / Solubility

WLOGP
3.02
MLOGP
2.67
XLogP3
2.1
Consensus LogP
2.6
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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