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CAS 914105-99-0 4-ethynyl-3-methoxyBenzonitrile molecular structure lightbox
CAS RN: 914105-99-0

4-ethynyl-3-methoxyBenzonitrile

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260408 100mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-204451
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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: 0.25g
  • 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 914105-99-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

914105-99-0 / 4-ethynyl-3-methoxybenzonitrile

Standard CAS: 914105-99-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
914105-99-0
Multi CAS
No
Molecular Formula
C10H7NO
Molecular Weight
157.170000
Exact Mass
157.052764
InChI
InChI=1S/C10H7NO/c1-3-9-5-4-8(7-11)6-10(9)12-2/h1,4-6H,2H3
InChIKey
RNXAVSCCJGNNQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.64
TPSA
33.02

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.9
Consensus LogP
1.6
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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