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CAS 1161426-63-6 4-fluoro-3-Methylbenzene-1,2-diaMine dihydrochloride molecular structure lightbox
CAS RN: 1161426-63-6

4-fluoro-3-Methylbenzene-1,2-diaMine dihydrochloride

  • Product code: SSC-016276
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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 1161426-63-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1161426-63-6 / 4-fluoro-3-methylbenzene-1,2-diamine;hydrochloride

4-fluoro-3-methylbenzene-1,2-diamine dihydrochloride

Standard CAS: 1161426-63-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1161426-63-6
Multi CAS
Yes
Molecular Formula
C7H10ClFN2
Molecular Weight
176.620000
Exact Mass
176.051654
SMILES
CC1=C(C=CC(=C1N)N)F.Cl
InChI
InChI=1S/C7H9FN2.ClH/c1-4-5(8)2-3-6(9)7(4)10;/h2-3H,9-10H2,1H3;1H
InChIKey
IKQNHVNODYROFA-UHFFFAOYSA-N
Synonyms
4-fluoro-3-methylbenzene-1,2-diamine dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.21
TPSA
52.04

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.72
Consensus LogP
1.65
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-2.58

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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