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CAS 1239320-01-4 2-(aminomethyl)-6-Azaspiro[3.4]octane-6-carboxylic acid 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1239320-01-4

2-(aminomethyl)-6-Azaspiro[3.4]octane-6-carboxylic acid 1,1-dimethylethyl ester

  • Product code: SSC-027553
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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: 0.1g, 0.25g, 1g, 5g
  • 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 1239320-01-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Hong Kong Inquiry
0.25g ≥97% 0 Out of Stock Shanghai Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

1239320-01-4 / tert-butyl 2-(aminomethyl)-6-azaspiro[3.4]octane-6-carboxylate

Standard CAS: 1239320-01-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239320-01-4
Multi CAS
No
Molecular Formula
C13H24N2O2
Molecular Weight
240.340000
Exact Mass
240.183778
SMILES
CC(C)(C)OC(=O)N1CCC2(C1)CC(C2)CN
InChI
InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-5-4-13(9-15)6-10(7-13)8-14/h10H,4-9,14H2,1-3H3
InChIKey
ULVSOOBGBSFHJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.64
TPSA
55.56

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
1.2
Consensus LogP
1.64
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-2.78

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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