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CAS 1256388-46-1 Intermediate molecular structure lightbox
CAS RN: 1256388-46-1

Intermediate

  • Product code: SSC-030483
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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 1256388-46-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1256388-46-1 / 5-O-benzyl 6-O-methyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate

Standard CAS: 1256388-46-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1256388-46-1
Multi CAS
No
Molecular Formula
C16H19NO4
Molecular Weight
289.330000
Exact Mass
289.131408
SMILES
COC(=O)[C@@H]1CC2(CC2)CN1C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C16H19NO4/c1-20-14(18)13-9-16(7-8-16)11-17(13)15(19)21-10-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m0/s1
InChIKey
WIQVHGPYLAPXQM-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
75.42
TPSA
55.84

LogP / Solubility

WLOGP
2.35
MLOGP
2.08
XLogP3
2.3
Consensus LogP
2.24
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
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)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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