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CAS 27613-37-2 Phthalaldehydonitrile, 6-methyl- (8CI) molecular structure lightbox
CAS RN: 27613-37-2

Phthalaldehydonitrile, 6-methyl- (8CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250210 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS27613-37-2
  • Purity/Analytical Methods: >99.0%
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27613-37-2 / 2-formyl-6-methylbenzonitrile

Standard CAS: 27613-37-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27613-37-2
Multi CAS
No
Molecular Formula
C9H7NO
Molecular Weight
145.160000
Exact Mass
145.052764
InChI
InChI=1S/C9H7NO/c1-7-3-2-4-8(6-11)9(7)5-10/h2-4,6H,1H3
InChIKey
INEMMACKKKQZAM-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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