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CAS 253801-24-0 7-Formyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 253801-24-0

7-Formyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251111 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-121310
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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 253801-24-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

253801-24-0 / tert-butyl 7-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

Standard CAS: 253801-24-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
253801-24-0
Multi CAS
No
Molecular Formula
C15H19NO3
Molecular Weight
261.320000
Exact Mass
261.136493
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C=C2)C=O
InChI
InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-7-6-12-5-4-11(10-17)8-13(12)9-16/h4-5,8,10H,6-7,9H2,1-3H3
InChIKey
RGDRYXCSOMYMKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
72.18
TPSA
46.61

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
2.1
Consensus LogP
2.45
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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