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CAS 1824285-72-4 2-Tert-Butyl 8-Methyl 3,4-Dihydroisoquinoline-2,8(1H)-Dicarboxylate molecular structure lightbox
CAS RN: 1824285-72-4

2-Tert-Butyl 8-Methyl 3,4-Dihydroisoquinoline-2,8(1H)-Dicarboxylate

  • Product code: SSC-084314
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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 1824285-72-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1824285-72-4 / 2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate

Standard CAS: 1824285-72-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1824285-72-4
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=CC=C2)C(=O)OC
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-9-8-11-6-5-7-12(13(11)10-17)14(18)20-4/h5-7H,8-10H2,1-4H3
InChIKey
IKPGWNRQDCAQCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
78.13
TPSA
55.84

LogP / Solubility

WLOGP
2.77
MLOGP
2.45
XLogP3
2.5
Consensus LogP
2.57
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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