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CAS 203661-68-1 2-Boc-5-oxo-octahydro-isoindole molecular structure lightbox
CAS RN: 203661-68-1

2-Boc-5-oxo-octahydro-isoindole

  • Product code: SSC-095877
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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
  • 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 203661-68-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g >95% 1 In Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry

203661-68-1 / tert-butyl 6-oxo-3,3a,4,5,7,7a-hexahydro-1H-isoindole-2-carboxylate

Standard CAS: 203661-68-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
203661-68-1
Multi CAS
No
Molecular Formula
C13H21NO3
Molecular Weight
239.310000
Exact Mass
239.152144
SMILES
CC(C)(C)OC(=O)N1CC2CCC(=O)CC2C1
InChI
InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h9-10H,4-8H2,1-3H3
InChIKey
KEEXIHAGXWAFOF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
63.65
TPSA
46.61

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
1.2
Consensus LogP
1.79
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

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

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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