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CAS 203661-67-0 TERT-BUTYL 5-HYDROXYHEXAHYDRO-1H-ISOINDOLE-2(3H)-CARBOXYLATE molecular structure lightbox
CAS RN: 203661-67-0

TERT-BUTYL 5-HYDROXYHEXAHYDRO-1H-ISOINDOLE-2(3H)-CARBOXYLATE

  • Product code: SSC-095876
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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: >97%
  • Inventory rows with stock: 4
  • 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 203661-67-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Shenzhen Inquiry
0.1g >97% 1 In Stock Beijing Inquiry
0.25g -- 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g -- 0 Out of Stock Shenzhen Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry

203661-67-0 / tert-butyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

Standard CAS: 203661-67-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
203661-67-0
Multi CAS
No
Molecular Formula
C13H23NO3
Molecular Weight
241.330000
Exact Mass
241.167794
SMILES
CC(C)(C)OC(=O)N1CC2CCC(CC2C1)O
InChI
InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h9-11,15H,4-8H2,1-3H3
InChIKey
ISZLPPFTZXTGHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.64
TPSA
49.77

LogP / Solubility

WLOGP
2.01
MLOGP
1.78
XLogP3
1.6
Consensus LogP
1.8
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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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