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CAS 1052542-53-6 N-(2-CHLORO-6-FLUOROBENZYL)-N-(2,3-DIMETHYLCYCLOHEXYL)AMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1052542-53-6

N-(2-CHLORO-6-FLUOROBENZYL)-N-(2,3-DIMETHYLCYCLOHEXYL)AMINE HYDROCHLORIDE

  • Product code: SSC-006971
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1052542-53-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1052542-53-6 / N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine;hydrochloride

N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine hydrochloride | N-((2-chloro-6-fluorophenyl)methyl)-2,3-dimethylcyclohexan-1-amine hydrochloride | RefChem:822875

Standard CAS: 1052542-53-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1052542-53-6
Multi CAS
No
Molecular Formula
C15H22Cl2FN
Molecular Weight
306.200000
Exact Mass
305.111333
SMILES
CC1CCCC(C1C)NCC2=C(C=CC=C2Cl)F.Cl
InChI
InChI=1S/C15H21ClFN.ClH/c1-10-5-3-8-15(11(10)2)18-9-12-13(16)6-4-7-14(12)17;/h4,6-7,10-11,15,18H,3,5,8-9H2,1-2H3;1H
InChIKey
VUKJHCHDOHTDHC-UHFFFAOYSA-N
Synonyms
N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine hydrochloride N-((2-chloro-6-fluorophenyl)methyl)-2,3-dimethylcyclohexan-1-amine hydrochloride RefChem:822875 999-653-0 N-(2-chloro-6-fluorobenzyl)-N-(2,3-dimethylcyclohexyl)amine hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
81.46
TPSA
12.03

LogP / Solubility

WLOGP
4.82
MLOGP
4.25
XLogP3
4.82
Consensus LogP
4.63
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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