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CAS 327044-56-4 TERT-BUTYL 6-HYDROXY-3,4-DIHYDROQUINOLINE-1(2H)-CARBOXYLATE molecular structure lightbox
CAS RN: 327044-56-4

TERT-BUTYL 6-HYDROXY-3,4-DIHYDROQUINOLINE-1(2H)-CARBOXYLATE

  • Product code: SSC-138364
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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: ＞97%
  • 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 327044-56-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

327044-56-4 / tert-butyl 6-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate

Standard CAS: 327044-56-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
327044-56-4
Multi CAS
No
Molecular Formula
C14H19NO3
Molecular Weight
249.300000
Exact Mass
249.136493
InChI
InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-8-4-5-10-9-11(16)6-7-12(10)15/h6-7,9,16H,4-5,8H2,1-3H3
InChIKey
OGBQDYFDULGJAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.01
TPSA
49.77

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
2.7
Consensus LogP
2.83
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly 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)
-2.05

Drug-likeness / Medicinal Chemistry

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

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