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CAS 1412905-37-3 5-Hydroxy-3-aza-bicyclo[4.1.0]heptane-3-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1412905-37-3

5-Hydroxy-3-aza-bicyclo[4.1.0]heptane-3-carboxylic acid tert-butyl ester

  • Product code: SSC-051660
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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 1412905-37-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1412905-37-3 / tert-butyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate

Standard CAS: 1412905-37-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1412905-37-3
Multi CAS
No
Molecular Formula
C11H19NO3
Molecular Weight
213.270000
Exact Mass
213.136493
SMILES
CC(C)(C)OC(=O)N1CC2CC2C(C1)O
InChI
InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-5-7-4-8(7)9(13)6-12/h7-9,13H,4-6H2,1-3H3
InChIKey
YLHSUKDRBRKUDQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.41
TPSA
49.77

LogP / Solubility

WLOGP
1.23
MLOGP
1.09
XLogP3
0.9
Consensus LogP
1.07
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately 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)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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