CAS RN: 179337-54-3
(1S,2S)-1,2-DICYCLOHEXYLETHANE-1,2-DIAMINE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS179337-54-3
- Purity/Analytical Methods: >99.0%
179337-54-3 / (1S,2S)-1,2-dicyclohexylethane-1,2-diamine
Basic Information
CAS
179337-54-3
Multi CAS
No
Molecular Formula
C14H28N2
Molecular Weight
224.390000
Exact Mass
224.225249
SMILES
C1CCC(CC1)[C@@H]([C@H](C2CCCCC2)N)N
InChI
InChI=1S/C14H28N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-14H,1-10,15-16H2/t13-,14-/m0/s1
InChIKey
QMYUCDBIJSSHEP-KBPBESRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.1
TPSA
52.04
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
3.2
Consensus LogP
2.82
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P264, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P391, P405, and P501
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