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CAS 935534-31-9 tert-butyl 7-amino-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carboxylate molecular structure lightbox
CAS RN: 935534-31-9

tert-butyl 7-amino-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carboxylate

  • Product code: SSC-207830
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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 935534-31-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

935534-31-9 / tert-butyl 7-amino-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

Standard CAS: 935534-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
935534-31-9
Multi CAS
No
Molecular Formula
C15H22N2O3
Molecular Weight
278.350000
Exact Mass
278.163043
InChI
InChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)17-6-5-10-8-13(19-4)12(16)7-11(10)9-17/h7-8H,5-6,9,16H2,1-4H3
InChIKey
VAANHXPGGUAFIN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.75
TPSA
64.79

LogP / Solubility

WLOGP
2.57
MLOGP
2.27
XLogP3
1.9
Consensus LogP
2.25
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-2.59

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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