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CAS 86685-97-4 3-m-Tolyl-isoxazol-5-ylamine molecular structure lightbox
CAS RN: 86685-97-4

3-m-Tolyl-isoxazol-5-ylamine

  • Product code: SSC-195936
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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 86685-97-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

86685-97-4 / 3-(3-methylphenyl)-1,2-oxazol-5-amine

Standard CAS: 86685-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
86685-97-4
Multi CAS
No
Molecular Formula
C10H10N2O
Molecular Weight
174.200000
Exact Mass
174.079313
InChI
InChI=1S/C10H10N2O/c1-7-3-2-4-8(5-7)9-6-10(11)13-12-9/h2-6H,11H2,1H3
InChIKey
ONTZXIMFRONHNL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.09
TPSA
52.05

LogP / Solubility

WLOGP
2.23
MLOGP
1.96
XLogP3
2
Consensus LogP
2.06
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

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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