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CAS 272447-40-2 2-[(2S)-3-chloro-2-hydroxypropoxy]isoindole-1,3-dione molecular structure lightbox
CAS RN: 272447-40-2

2-[(2S)-3-chloro-2-hydroxypropoxy]isoindole-1,3-dione

  • Product code: SSC-126186
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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: 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 272447-40-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

272447-40-2 / 2-[(2S)-3-chloro-2-hydroxypropoxy]isoindole-1,3-dione

Standard CAS: 272447-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
272447-40-2
Multi CAS
No
Molecular Formula
C11H10ClNO4
Molecular Weight
255.650000
Exact Mass
255.029836
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)OC[C@@H](CCl)O
InChI
InChI=1S/C11H10ClNO4/c12-5-7(14)6-17-13-10(15)8-3-1-2-4-9(8)11(13)16/h1-4,7,14H,5-6H2/t7-/m1/s1
InChIKey
SGHASOCVCWTLCE-SSDOTTSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.62
TPSA
66.84

LogP / Solubility

WLOGP
0.81
MLOGP
0.72
XLogP3
1.3
Consensus LogP
0.94
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-3.7

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

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