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CAS 226070-47-9 5-Hydroxy-1,3-dihydro-isoindole-2-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 226070-47-9

5-Hydroxy-1,3-dihydro-isoindole-2-carboxylic acid tert-butyl ester

  • Product code: SSC-110463
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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: 1g, 5g
  • Available purity: ≥95%
  • 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 226070-47-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

226070-47-9 / tert-butyl 5-hydroxy-1,3-dihydroisoindole-2-carboxylate

Standard CAS: 226070-47-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
226070-47-9
Multi CAS
No
Molecular Formula
C13H17NO3
Molecular Weight
235.280000
Exact Mass
235.120843
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)O
InChI
InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h4-6,15H,7-8H2,1-3H3
InChIKey
QLHANXZSEULFFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.59
TPSA
49.77

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
1.8
Consensus LogP
2.26
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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