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CAS 171049-42-6 tert-Butyl 7-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate molecular structure lightbox
CAS RN: 171049-42-6

tert-Butyl 7-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250603 1g In stock Shanghai Inquiry
Batchno.20250310 250mg In stock Shanghai Inquiry
Batchno.20251219 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
Batchno.20250814 5g In stock Shanghai Inquiry
  • Product code: SSC-075352
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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 171049-42-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

171049-42-6 / tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate

Standard CAS: 171049-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171049-42-6
Multi CAS
No
Molecular Formula
C14H18N2O4
Molecular Weight
278.300000
Exact Mass
278.126657
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H18N2O4/c1-14(2,3)20-13(17)15-7-6-10-4-5-12(16(18)19)8-11(10)9-15/h4-5,8H,6-7,9H2,1-3H3
InChIKey
MUWKVARUMOGZBW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
73.44
TPSA
72.68

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
2.5
Consensus LogP
2.65
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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