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CAS 885271-40-9 TERT-BUTYL 5-(AMINOMETHYL)ISOINDOLINE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 885271-40-9

TERT-BUTYL 5-(AMINOMETHYL)ISOINDOLINE-2-CARBOXYLATE

  • Product code: SSC-199313
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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: 0.25g
  • 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 885271-40-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

885271-40-9 / tert-butyl 5-(aminomethyl)-1,3-dihydroisoindole-2-carboxylate

Standard CAS: 885271-40-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885271-40-9
Multi CAS
No
Molecular Formula
C14H20N2O2
Molecular Weight
248.320000
Exact Mass
248.152478
InChI
InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-11-5-4-10(7-15)6-12(11)9-16/h4-6H,7-9,15H2,1-3H3
InChIKey
OGYVTVAVBOUPSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.81
TPSA
55.56

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
1
Consensus LogP
1.84
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

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

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