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CAS 114118-70-6 2(Z)-Butene-1,4-diamine,dihydrochloride molecular structure lightbox
CAS RN: 114118-70-6

2(Z)-Butene-1,4-diamine,dihydrochloride

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Batchno.20260223 25mg / 50mg / 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS114118-70-6
  • Purity/Analytical Methods: >99.0%
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114118-70-6 / (Z)-but-2-ene-1,4-diamine;dihydrochloride

(E)-But-2-ene-1,4-diamine dihydrochloride | (E)-but-2-ene-1,4-diamine;dihydrochloride | but-2-ene-1,4-diamine dihydrochloride

Standard CAS: 114118-70-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114118-70-6
Multi CAS
Yes
Molecular Formula
C4H12Cl2N2
Molecular Weight
159.050000
Exact Mass
158.037754
SMILES
C(/C=C\CN)N.Cl.Cl
InChI
InChI=1S/C4H10N2.2ClH/c5-3-1-2-4-6;;/h1-2H,3-6H2;2*1H/b2-1-;;
InChIKey
NRGASKMRNHXWEC-UAIGNFCESA-N
Synonyms
(E)-But-2-ene-1,4-diamine dihydrochloride (E)-but-2-ene-1,4-diamine;dihydrochloride but-2-ene-1,4-diamine dihydrochloride MFCD16039313 (E)-1,4-diaminobut-2-ene dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
41.74
TPSA
52.04

LogP / Solubility

WLOGP
0.3
MLOGP
0.26
XLogP3
0.3
Consensus LogP
0.29
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
Class (SILICOS-IT)
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)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
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] 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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