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CAS 175136-65-9 3-(2-BROMO-5-METHOXYPHENYL)-3-OXOPROPANENITRILE molecular structure lightbox
CAS RN: 175136-65-9

3-(2-BROMO-5-METHOXYPHENYL)-3-OXOPROPANENITRILE

  • Product code: SSC-076790
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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 175136-65-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

175136-65-9 / 3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile

Standard CAS: 175136-65-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175136-65-9
Multi CAS
No
Molecular Formula
C10H8BrNO2
Molecular Weight
254.080000
Exact Mass
252.973840
SMILES
COC1=CC(=C(C=C1)Br)C(=O)CC#N
InChI
InChI=1S/C10H8BrNO2/c1-14-7-2-3-9(11)8(6-7)10(13)4-5-12/h2-3,6H,4H2,1H3
InChIKey
NVZISNDFOXXQSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
55.25
TPSA
50.09

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
2.2
Consensus LogP
2.33
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

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

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