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CAS 1052707-27-3 (1S, 2S)-1,2-di-1-Naphthyl-ethylenediaMine dihydrochloride molecular structure lightbox
CAS RN: 1052707-27-3

(1S, 2S)-1,2-di-1-Naphthyl-ethylenediaMine dihydrochloride

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Batchno.20260518 100mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS1052707-27-3
  • Purity/Analytical Methods: >99.0%
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1052707-27-3 / (1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diamine;dihydrochloride

(1R,2R)-1,2-Di-1-naphthalenyl-1,2-ethanediamineHydrochloride | C22H22Cl2N2 | MFCD09953698

Standard CAS: 1052707-27-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1052707-27-3
Multi CAS
Yes
Molecular Formula
C22H22Cl2N2
Molecular Weight
385.300000
Exact Mass
384.116004
SMILES
C1=CC=C2C(=C1)C=CC=C2[C@@H]([C@H](C3=CC=CC4=CC=CC=C43)N)N.Cl.Cl
InChI
InChI=1S/C22H20N2.2ClH/c23-21(19-13-5-9-15-7-1-3-11-17(15)19)22(24)20-14-6-10-16-8-2-4-12-18(16)20;;/h1-14,21-22H,23-24H2;2*1H/t21-,22-;;/m0../s1
InChIKey
SHNGCXWOHADIKG-IXOXMDGESA-N
Synonyms
(1R,2R)-1,2-Di-1-naphthalenyl-1,2-ethanediamineHydrochloride C22H22Cl2N2 MFCD09953698 SCHEMBL19951713 DTXSID30697765

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
20
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
116.25
TPSA
52.04

LogP / Solubility

WLOGP
5.54
MLOGP
4.89
XLogP3
5.54
Consensus LogP
5.32
Log S (ESOL)
-6.09
Class (ESOL)
Insoluble
Log S (Ali)
-6.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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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