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CAS 728864-96-8 2′-METHYL-BIPHENYL-3-YLAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 728864-96-8

2′-METHYL-BIPHENYL-3-YLAMINE HYDROCHLORIDE

  • Product code: SSC-182365
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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 728864-96-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

728864-96-8 / 3-(2-methylphenyl)aniline;hydrochloride

Standard CAS: 728864-96-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
728864-96-8
Multi CAS
Yes
Molecular Formula
C13H14CLN
Molecular Weight
219.710000
Exact Mass
219.081477
InChI
InChI=1S/C13H13N.ClH/c1-10-5-2-3-8-13(10)11-6-4-7-12(14)9-11;/h2-9H,14H2,1H3;1H
InChIKey
AQCGDYFRDPMZRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.28
TPSA
26.02

LogP / Solubility

WLOGP
3.67
MLOGP
3.23
XLogP3
3.67
Consensus LogP
3.52
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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