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CAS 1052707-11-5 (1S, 2S)-1,2-Bis(4-fluorophenyl)ethylenediaMine dihydrochloride molecular structure lightbox
CAS RN: 1052707-11-5

(1S, 2S)-1,2-Bis(4-fluorophenyl)ethylenediaMine dihydrochloride

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250915 100mg In stock Shanghai Inquiry
Batchno.20250307 100mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20250104 1g In stock Shanghai Inquiry
Batchno.20250606 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1052707-11-5
  • Purity/Analytical Methods: >99.0%
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1052707-11-5 / (1S,2S)-1,2-bis(4-fluorophenyl)ethane-1,2-diamine;dihydrochloride

Standard CAS: 1052707-11-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1052707-11-5
Multi CAS
Yes
Molecular Formula
C14H16Cl2F2N2
Molecular Weight
321.200000
Exact Mass
320.065860
SMILES
C1=CC(=CC=C1[C@@H]([C@H](C2=CC=C(C=C2)F)N)N)F.Cl.Cl
InChI
InChI=1S/C14H14F2N2.2ClH/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10;;/h1-8,13-14H,17-18H2;2*1H/t13-,14-;;/m0../s1
InChIKey
ILMQMKZMXREKBI-AXEKQOJOSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
81.15
TPSA
52.04

LogP / Solubility

WLOGP
3.51
MLOGP
3.1
XLogP3
3.51
Consensus LogP
3.37
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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