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CAS 1378271-03-4 methyl 5-bromoisoindoline-1-carboxylate molecular structure lightbox
CAS RN: 1378271-03-4

methyl 5-bromoisoindoline-1-carboxylate

  • Product code: SSC-047452
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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
  • 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 1378271-03-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1378271-03-4 / methyl 5-bromo-2,3-dihydro-1H-isoindole-1-carboxylate

Standard CAS: 1378271-03-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1378271-03-4
Multi CAS
No
Molecular Formula
C10H10BrNO2
Molecular Weight
256.100000
Exact Mass
254.989490
SMILES
COC(=O)C1C2=C(CN1)C=C(C=C2)Br
InChI
InChI=1S/C10H10BrNO2/c1-14-10(13)9-8-3-2-7(11)4-6(8)5-12-9/h2-4,9,12H,5H2,1H3
InChIKey
XZRVAGRSRIIBPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.74
TPSA
38.33

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
1.7
Consensus LogP
1.68
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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