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CAS 2113-61-3 4-Aminobiphenyl hydrochloride molecular structure lightbox
CAS RN: 2113-61-3

4-Aminobiphenyl hydrochloride

  • Product code: SSC-100894
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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 2113-61-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2113-61-3 / 4-phenylaniline;hydrochloride

Standard CAS: 2113-61-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2113-61-3
Multi CAS
No
Molecular Formula
C12H12ClN
Molecular Weight
205.680000
Exact Mass
205.065827
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)N.Cl
InChI
InChI=1S/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H
InChIKey
GUHXYHYUBFCYGJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.54
TPSA
26.02

LogP / Solubility

WLOGP
3.36
MLOGP
2.96
XLogP3
3.36
Consensus LogP
3.23
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly 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)
-1.59

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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