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CAS 1197239-04-5 (3,5-DICHLORO-PHENYL)-METHYL-AMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1197239-04-5

(3,5-DICHLORO-PHENYL)-METHYL-AMINE HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250827 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1197239-04-5
  • Purity/Analytical Methods: >99.0%
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1197239-04-5 / 3,5-dichloro-N-methylaniline;hydrochloride

3,5-Dichloro-N-methylaniline hydrochloride | N-Methyl 3,5-dichloroaniline, HCl | MFCD08456850

Standard CAS: 1197239-04-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1197239-04-5
Multi CAS
No
Molecular Formula
C7H8Cl3N
Molecular Weight
212.500000
Exact Mass
210.972232
SMILES
CNC1=CC(=CC(=C1)Cl)Cl.Cl
InChI
InChI=1S/C7H7Cl2N.ClH/c1-10-7-3-5(8)2-6(9)4-7;/h2-4,10H,1H3;1H
InChIKey
FKYROJJJGOMGDN-UHFFFAOYSA-N
Synonyms
3,5-Dichloro-N-methylaniline hydrochloride N-Methyl 3,5-dichloroaniline, HCl MFCD08456850 N-Methyl 3,5-dichloroaniline HCl 3,5-dichloro-N-methylaniline;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.26
TPSA
12.03

LogP / Solubility

WLOGP
3.46
MLOGP
3.04
XLogP3
3.46
Consensus LogP
3.32
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-1.56

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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