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CAS 1437794-65-4 methyl 5-bromo-2-(cyanomethyl)benzoate molecular structure lightbox
CAS RN: 1437794-65-4

methyl 5-bromo-2-(cyanomethyl)benzoate

  • Product code: SSC-055107
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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 1437794-65-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1437794-65-4 / methyl 5-bromo-2-(cyanomethyl)benzoate

Standard CAS: 1437794-65-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1437794-65-4
Multi CAS
No
Molecular Formula
C10H8BrNO2
Molecular Weight
254.080000
Exact Mass
252.973840
SMILES
COC(=O)C1=C(C=CC(=C1)Br)CC#N
InChI
InChI=1S/C10H8BrNO2/c1-14-10(13)9-6-8(11)3-2-7(9)4-5-12/h2-3,6H,4H2,1H3
InChIKey
DOONJSGQWUACSJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.8
TPSA
50.09

LogP / Solubility

WLOGP
2.3
MLOGP
2.03
XLogP3
2.1
Consensus LogP
2.14
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.64

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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