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CAS 170856-67-4 (6-Bromo-Isochroman-1-Yl)-Acetic Acid Ethyl Ester molecular structure lightbox
CAS RN: 170856-67-4

(6-Bromo-Isochroman-1-Yl)-Acetic Acid Ethyl Ester

  • Product code: SSC-075254
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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 170856-67-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

170856-67-4 / ethyl 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)acetate

Standard CAS: 170856-67-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170856-67-4
Multi CAS
No
Molecular Formula
C13H15BrO3
Molecular Weight
299.160000
Exact Mass
298.020460
SMILES
CCOC(=O)CC1C2=C(CCO1)C=C(C=C2)Br
InChI
InChI=1S/C13H15BrO3/c1-2-16-13(15)8-12-11-4-3-10(14)7-9(11)5-6-17-12/h3-4,7,12H,2,5-6,8H2,1H3
InChIKey
OSJMOLOCTDMTNC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
67.79
TPSA
35.53

LogP / Solubility

WLOGP
3.02
MLOGP
2.67
XLogP3
2.5
Consensus LogP
2.73
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly 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)
-2.4

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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