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CAS 56396-59-9 2,4-dimethyl-6-hydroxybenzonitrile molecular structure lightbox
CAS RN: 56396-59-9

2,4-dimethyl-6-hydroxybenzonitrile

  • Product code: SSC-164359
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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 56396-59-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

56396-59-9 / 2-hydroxy-4,6-dimethylbenzonitrile

Standard CAS: 56396-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
56396-59-9
Multi CAS
No
Molecular Formula
C9H9NO
Molecular Weight
147.170000
Exact Mass
147.068414
InChI
InChI=1S/C9H9NO/c1-6-3-7(2)8(5-10)9(11)4-6/h3-4,11H,1-2H3
InChIKey
YYBMNJCHYLBTSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.3
TPSA
44.02

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
2.6
Consensus LogP
2.04
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
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)
-2.28

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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