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CAS 10224-70-1 2,5-DICHLOROBENZYLAMINE molecular structure lightbox
CAS RN: 10224-70-1

2,5-DICHLOROBENZYLAMINE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260405 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS10224-70-1
  • Purity/Analytical Methods: >99.0%
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10224-70-1 / 2,5-dichloro-N-methylaniline

2,5-Dichlorobenzylamine | Benzenemethanamine, 2,5-dichloro- | DTXSID90147115

Standard CAS: 10224-70-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10224-70-1
Multi CAS
Yes
Molecular Formula
C7H7Cl2N
Molecular Weight
176.040000
Exact Mass
174.995555
SMILES
CNC1=C(C=CC(=C1)Cl)Cl
InChI
InChI=1S/C7H7Cl2N/c1-10-7-4-5(8)2-3-6(7)9/h2-4,10H,1H3
InChIKey
NENSBLLVKCAPRI-UHFFFAOYSA-N
Synonyms
2,5-Dichlorobenzylamine Benzenemethanamine, 2,5-dichloro- DTXSID90147115 RefChem:563242 DTXCID2069606

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.01
TPSA
12.03

LogP / Solubility

WLOGP
3.04
MLOGP
2.67
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly 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)
-1.64

Drug-likeness / Medicinal Chemistry

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

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