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CAS 58537-99-8 4-HYDROXY-2,6-DIMETHYLBENZONITRILE molecular structure lightbox
CAS RN: 58537-99-8

4-HYDROXY-2,6-DIMETHYLBENZONITRILE

  • Product code: SSC-166795
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 58537-99-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 5 In Stock Shenzhen Inquiry
1g >97% 5 In Stock Shanghai Inquiry
5g -- 3 In Stock Shenzhen Inquiry
5g >97% 3 In Stock Shenzhen Inquiry
10g -- 0 Out of Stock Shanghai Inquiry
10g >97% 0 Out of Stock Beijing Inquiry
25g -- 0 Out of Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry
100g -- 0 Out of Stock Shanghai Inquiry
100g >97% 0 Out of Stock Shenzhen Inquiry

58537-99-8 / 4-hydroxy-2,6-dimethylbenzonitrile

Standard CAS: 58537-99-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58537-99-8
Multi CAS
No
Molecular Formula
C9H9NO
Molecular Weight
147.170000
Exact Mass
147.068414
InChI
InChI=1S/C9H9NO/c1-6-3-8(11)4-7(2)9(6)5-10/h3-4,11H,1-2H3
InChIKey
KZEJTKHRBQWACL-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
1.1
Consensus LogP
1.54
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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