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CAS 52798-00-2 METHYL (3-CYANOPHENYL)ACETATE molecular structure lightbox
CAS RN: 52798-00-2

METHYL (3-CYANOPHENYL)ACETATE

  • Product code: SSC-159929
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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 52798-00-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

52798-00-2 / methyl 2-(3-cyanophenyl)acetate

Standard CAS: 52798-00-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
52798-00-2
Multi CAS
No
Molecular Formula
C10H9NO2
Molecular Weight
175.180000
Exact Mass
175.063329
InChI
InChI=1S/C10H9NO2/c1-13-10(12)6-8-3-2-4-9(5-8)7-11/h2-5H,6H2,1H3
InChIKey
SGEWFZYSRHJDRN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
46.88
TPSA
50.09

LogP / Solubility

WLOGP
1.27
MLOGP
1.12
XLogP3
1.5
Consensus LogP
1.3
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
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)
-2.88

Drug-likeness / Medicinal Chemistry

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

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