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CAS 6812-16-4 2-HYDROXY-3-METHOXYBENZONITRILE molecular structure lightbox
CAS RN: 6812-16-4

2-HYDROXY-3-METHOXYBENZONITRILE

  • Product code: SSC-177833
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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 6812-16-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

6812-16-4 / 2-hydroxy-3-methoxybenzonitrile

Standard CAS: 6812-16-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6812-16-4
Multi CAS
No
Molecular Formula
C8H7NO2
Molecular Weight
149.150000
Exact Mass
149.047678
InChI
InChI=1S/C8H7NO2/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,10H,1H3
InChIKey
NILKMGHUFOHVMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.37
TPSA
53.25

LogP / Solubility

WLOGP
1.27
MLOGP
1.11
XLogP3
1.4
Consensus LogP
1.26
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
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)
-2.73

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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