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CAS 1416440-28-2 ethyl 2-(Boc-amino)-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate molecular structure lightbox
CAS RN: 1416440-28-2

ethyl 2-(Boc-amino)-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate

  • Product code: SSC-052130
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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 1416440-28-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1416440-28-2 / ethyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate

Standard CAS: 1416440-28-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416440-28-2
Multi CAS
No
Molecular Formula
C17H22FNO4
Molecular Weight
323.400000
Exact Mass
323.153286
SMILES
CCOC(=O)C1(CC2=C(C1)C=C(C=C2)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C17H22FNO4/c1-5-22-14(20)17(19-15(21)23-16(2,3)4)9-11-6-7-13(18)8-12(11)10-17/h6-8H,5,9-10H2,1-4H3,(H,19,21)
InChIKey
VDDIYHUEZRTSPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.54
TPSA
64.63

LogP / Solubility

WLOGP
2.75
MLOGP
2.44
XLogP3
3.2
Consensus LogP
2.8
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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