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CAS 1160246-98-9 9-(tert-Butoxycarbonyl)-2-oxa-9-azaspiro-[5.5]undecane-3-carboxylic acid molecular structure lightbox
CAS RN: 1160246-98-9

9-(tert-Butoxycarbonyl)-2-oxa-9-azaspiro-[5.5]undecane-3-carboxylic acid

  • Product code: SSC-016071
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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
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 1160246-98-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Shenzhen Inquiry

1160246-98-9 / 9-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid

9-(1,1-Dimethylethyl) 2-oxa-9-azaspiro[5.5]undecane-3,9-dicarboxylate | 9-(1,1-Dimethylethyl) 2-oxa-9-azaspiro(5.5)undecane-3,9-dicarboxylate | RefChem:312718

Standard CAS: 1160246-98-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1160246-98-9
Multi CAS
No
Molecular Formula
C15H25NO5
Molecular Weight
299.360000
Exact Mass
299.173273
SMILES
CC(C)(C)OC(=O)N1CCC2(CCC(OC2)C(=O)O)CC1
InChI
InChI=1S/C15H25NO5/c1-14(2,3)21-13(19)16-8-6-15(7-9-16)5-4-11(12(17)18)20-10-15/h11H,4-10H2,1-3H3,(H,17,18)
InChIKey
ITMBUXNOUOBFFK-UHFFFAOYSA-N
Synonyms
9-(1,1-Dimethylethyl) 2-oxa-9-azaspiro[5.5]undecane-3,9-dicarboxylate 9-(1,1-Dimethylethyl) 2-oxa-9-azaspiro(5.5)undecane-3,9-dicarboxylate RefChem:312718 9-(TERT-BUTOXYCARBONYL)-2-OXA-9-AZASPIRO[5.5]UNDECANE-3-CARBOXYLIC ACID 9-(tert-Butoxycarbonyl)-2-oxa-9-azaspiro-[5.5]undecane-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
76.08
TPSA
76.07

LogP / Solubility

WLOGP
2.27
MLOGP
2.01
XLogP3
1.7
Consensus LogP
1.99
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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