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CAS 2059140-61-1 2-Azaspiro[3.3]heptane-2-carboxylic acid, 6-iodo-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 2059140-61-1

2-Azaspiro[3.3]heptane-2-carboxylic acid, 6-iodo-, 1,1-dimethylethyl ester

  • Product code: SSC-096982
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g, 25g
  • Available purity: >98%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2059140-61-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >98% 2 In Stock Shenzhen Inquiry
0.25g >98% 2 In Stock Shenzhen Inquiry
1g >98% 2 In Stock Shanghai Inquiry
5g >98% 2 In Stock Shenzhen Inquiry
10g >98% 2 In Stock Beijing Inquiry
25g >98% 2 In Stock Shenzhen Inquiry

2059140-61-1 / tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate

Standard CAS: 2059140-61-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2059140-61-1
Multi CAS
No
Molecular Formula
C11H18INO2
Molecular Weight
323.170000
Exact Mass
323.038230
SMILES
CC(C)(C)OC(=O)N1CC2(C1)CC(C2)I
InChI
InChI=1S/C11H18INO2/c1-10(2,3)15-9(14)13-6-11(7-13)4-8(12)5-11/h8H,4-7H2,1-3H3
InChIKey
KHHIVFVMZWYGOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
67.28
TPSA
29.54

LogP / Solubility

WLOGP
2.82
MLOGP
2.5
XLogP3
2.5
Consensus LogP
2.61
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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