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CAS 1394319-56-2 1-Boc-1,6-diazaspiro[3.3]heptane heMioxalate molecular structure lightbox
CAS RN: 1394319-56-2

1-Boc-1,6-diazaspiro[3.3]heptane heMioxalate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250516 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1394319-56-2
  • Purity/Analytical Methods: >99.0%
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1394319-56-2 / tert-butyl 1,6-diazaspiro[3.3]heptane-1-carboxylate;oxalic acid

Standard CAS: 1394319-56-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1394319-56-2
Multi CAS
No
Molecular Formula
C12H20N2O6
Molecular Weight
288.300000
Exact Mass
288.132136
SMILES
CC(C)(C)OC(=O)N1CCC12CNC2.C(=O)(C(=O)O)O
InChI
InChI=1S/C10H18N2O2.C2H2O4/c1-9(2,3)14-8(13)12-5-4-10(12)6-11-7-10;3-1(4)2(5)6/h11H,4-7H2,1-3H3;(H,3,4)(H,5,6)
InChIKey
MAQNAKFABGFATB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
68.43
TPSA
116.17

LogP / Solubility

WLOGP
0.12
MLOGP
0.12
XLogP3
0.12
Consensus LogP
0.12
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.39

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
2.5

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