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CAS 76104-14-8 (Z,E)-2-(HYDROXYIMINO)-2-(4-METHOXYPHENYL)ACETONITRILE molecular structure lightbox
CAS RN: 76104-14-8

(Z,E)-2-(HYDROXYIMINO)-2-(4-METHOXYPHENYL)ACETONITRILE

  • Product code: SSC-185552
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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 76104-14-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

76104-14-8 / 2-hydroxyimino-2-(4-methoxyphenyl)acetonitrile

Standard CAS: 76104-14-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76104-14-8
Multi CAS
Yes
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
InChI
InChI=1S/C9H8N2O2/c1-13-8-4-2-7(3-5-8)9(6-10)11-12/h2-5,12H,1H3
InChIKey
OBBCKURUVDIXIC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.93
TPSA
65.61

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.8
Consensus LogP
1.48
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
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)
-2.8

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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