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CAS 1286272-89-6 (1r,4r)-N1,N1-diMethylcyclohexane-1,4-diaMine hydrochloride molecular structure lightbox
CAS RN: 1286272-89-6

(1r,4r)-N1,N1-diMethylcyclohexane-1,4-diaMine hydrochloride

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Batchno.20250227 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1286272-89-6
  • Purity/Analytical Methods: >99.0%
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1286272-89-6 / 4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride

Standard CAS: 1286272-89-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1286272-89-6
Multi CAS
No
Molecular Formula
C8H20Cl2N2
Molecular Weight
215.160000
Exact Mass
214.100354
SMILES
CN(C)C1CCC(CC1)N.Cl.Cl
InChI
InChI=1S/C8H18N2.2ClH/c1-10(2)8-5-3-7(9)4-6-8;;/h7-8H,3-6,9H2,1-2H3;2*1H
InChIKey
HRZUCSCEEZQGMI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.41
TPSA
29.26

LogP / Solubility

WLOGP
1.66
MLOGP
1.46
XLogP3
1.66
Consensus LogP
1.59
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately 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)
-2.85

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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