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CAS 1106717-48-9 1,2-diamino-4-chloro-6-fluorobenzene molecular structure lightbox
CAS RN: 1106717-48-9

1,2-diamino-4-chloro-6-fluorobenzene

  • Product code: SSC-011648
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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 1106717-48-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1106717-48-9 / 5-chloro-3-fluorobenzene-1,2-diamine

5-Chloro-3-fluorobenzene-1,2-diamine | 1,2-DIAMINO-4-CHLORO-6-FLUOROBENZENE | MFCD19441310

Standard CAS: 1106717-48-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1106717-48-9
Multi CAS
Yes
Molecular Formula
C6H6ClFN2
Molecular Weight
160.580000
Exact Mass
160.020354
SMILES
C1=C(C=C(C(=C1N)N)F)Cl
InChI
InChI=1S/C6H6ClFN2/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,9-10H2
InChIKey
GSIHTVJIAVTOOI-UHFFFAOYSA-N
Synonyms
5-Chloro-3-fluorobenzene-1,2-diamine 1,2-DIAMINO-4-CHLORO-6-FLUOROBENZENE MFCD19441310 SCHEMBL405700 SCHEMBL31213266

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.23
TPSA
52.04

LogP / Solubility

WLOGP
1.64
MLOGP
1.44
XLogP3
1.3
Consensus LogP
1.46
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
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)
-2.53

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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