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CAS 27613-33-8 Phthalaldehydonitrile, 5-methyl- (8CI) molecular structure lightbox
CAS RN: 27613-33-8

Phthalaldehydonitrile, 5-methyl- (8CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260301 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-127529
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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 27613-33-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

27613-33-8 / 2-formyl-5-methylbenzonitrile

Standard CAS: 27613-33-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
27613-33-8
Multi CAS
Yes
Molecular Formula
C9H7NO
Molecular Weight
145.160000
Exact Mass
145.052764
InChI
InChI=1S/C9H7NO/c1-7-2-3-8(6-11)9(4-7)5-10/h2-4,6H,1H3
InChIKey
HQENAWFYEWLGTH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.28
TPSA
40.86

LogP / Solubility

WLOGP
1.68
MLOGP
1.47
XLogP3
1.5
Consensus LogP
1.55
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
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)
-2.41

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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