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CAS 960305-54-8 2-tert-Butyl 7-methyl 3,4-dihydroisoquinoline-2,7(1H)-dicarboxylate molecular structure lightbox
CAS RN: 960305-54-8

2-tert-Butyl 7-methyl 3,4-dihydroisoquinoline-2,7(1H)-dicarboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260130 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-211852
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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: 0.1g, 0.25g, 1g, 5g
  • 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 960305-54-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Shanghai Inquiry
0.25g ≥97% 0 Out of Stock Shanghai Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry

960305-54-8 / 2-O-tert-butyl 7-O-methyl 3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate

Standard CAS: 960305-54-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
960305-54-8
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-8-7-11-5-6-12(14(18)20-4)9-13(11)10-17/h5-6,9H,7-8,10H2,1-4H3
InChIKey
XRBPOSZTZSECRR-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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