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CAS 150517-76-3 2,4-DICHLORO-6-METHYLBENZYLAMINE molecular structure lightbox
CAS RN: 150517-76-3

2,4-DICHLORO-6-METHYLBENZYLAMINE

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Batchno.20250906 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS150517-76-3
  • Purity/Analytical Methods: >99.0%
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150517-76-3 / (2,4-dichloro-6-methylphenyl)methanamine

Standard CAS: 150517-76-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
150517-76-3
Multi CAS
No
Molecular Formula
C8H9Cl2N
Molecular Weight
190.070000
Exact Mass
189.011205
SMILES
CC1=CC(=CC(=C1CN)Cl)Cl
InChI
InChI=1S/C8H9Cl2N/c1-5-2-6(9)3-8(10)7(5)4-11/h2-3H,4,11H2,1H3
InChIKey
QISTWSMZJRTDCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.09
TPSA
26.02

LogP / Solubility

WLOGP
2.76
MLOGP
2.43
XLogP3
2.4
Consensus LogP
2.53
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-1.92

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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