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CAS 1414870-53-3 (4-Bromo-3-chlorobenzyl)dimethylamine molecular structure lightbox
CAS RN: 1414870-53-3

(4-Bromo-3-chlorobenzyl)dimethylamine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251018 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1414870-53-3
  • Purity/Analytical Methods: >99.0%
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1414870-53-3 / 1-(4-bromo-3-chlorophenyl)-N,N-dimethylmethanamine

Standard CAS: 1414870-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1414870-53-3
Multi CAS
No
Molecular Formula
C9H11BrClN
Molecular Weight
248.550000
Exact Mass
246.976340
SMILES
CN(C)CC1=CC(=C(C=C1)Br)Cl
InChI
InChI=1S/C9H11BrClN/c1-12(2)6-7-3-4-8(10)9(11)5-7/h3-5H,6H2,1-2H3
InChIKey
MBZYFQGJMCBYTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
56.54
TPSA
3.24

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
3.1
Consensus LogP
3.02
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly 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)
-1.99

Drug-likeness / Medicinal Chemistry

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

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