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CAS 29786-45-6 1-(4-Methoxyphenyl)cyclobutanecarbonitrile molecular structure lightbox
CAS RN: 29786-45-6

1-(4-Methoxyphenyl)cyclobutanecarbonitrile

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250613 250mg / 1g Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250708 100mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250409 1g In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20251026 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: SSC-132958
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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 29786-45-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

29786-45-6 / 1-(4-methoxyphenyl)cyclobutane-1-carbonitrile

Standard CAS: 29786-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29786-45-6
Multi CAS
No
Molecular Formula
C12H13NO
Molecular Weight
187.240000
Exact Mass
187.099714
InChI
InChI=1S/C12H13NO/c1-14-11-5-3-10(4-6-11)12(9-13)7-2-8-12/h3-6H,2,7-8H2,1H3
InChIKey
KKMVJOZLYNVVSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.14
TPSA
33.02

LogP / Solubility

WLOGP
2.64
MLOGP
2.32
XLogP3
2.4
Consensus LogP
2.45
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99

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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