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CAS 1211533-81-1 benzyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate molecular structure lightbox
CAS RN: 1211533-81-1

benzyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate

  • Product code: SSC-022674
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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: ＞97%
  • 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 1211533-81-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1211533-81-1 / benzyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate

Benzyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate | MFCD24857305 | SCHEMBL16616151

Standard CAS: 1211533-81-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211533-81-1
Multi CAS
No
Molecular Formula
C14H18N2O2
Molecular Weight
246.300000
Exact Mass
246.136828
SMILES
C1C(CC12CN(C2)C(=O)OCC3=CC=CC=C3)N
InChI
InChI=1S/C14H18N2O2/c15-12-6-14(7-12)9-16(10-14)13(17)18-8-11-4-2-1-3-5-11/h1-5,12H,6-10,15H2
InChIKey
PNYGZVHTMBPGRA-UHFFFAOYSA-N
Synonyms
Benzyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate MFCD24857305 SCHEMBL16616151 CS-W023120 2-Cbz-6-amino-2-azaspiro[3.3]heptane

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.84
TPSA
55.56

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.1
Consensus LogP
1.46
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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