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CAS 1050208-16-6 2,5-Diethoxyaniline hydrochloride molecular structure lightbox
CAS RN: 1050208-16-6

2,5-Diethoxyaniline hydrochloride

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Batchno.20251006 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1050208-16-6
  • Purity/Analytical Methods: >99.0%
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1050208-16-6 / 2,5-diethoxyaniline;hydrochloride

2,5-DIETHOXYANILINE HYDROCHLORIDE | Benzenamine, 2,5-diethoxy-, hydrochloride (1:1) | 2,5-diethoxyaniline;hydrochloride

Standard CAS: 1050208-16-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1050208-16-6
Multi CAS
No
Molecular Formula
C10H16ClNO2
Molecular Weight
217.690000
Exact Mass
217.086956
SMILES
CCOC1=CC(=C(C=C1)OCC)N.Cl
InChI
InChI=1S/C10H15NO2.ClH/c1-3-12-8-5-6-10(13-4-2)9(11)7-8;/h5-7H,3-4,11H2,1-2H3;1H
InChIKey
XNFYYAJVKOAGMV-UHFFFAOYSA-N
Synonyms
2,5-DIETHOXYANILINE HYDROCHLORIDE Benzenamine, 2,5-diethoxy-, hydrochloride (1:1) 2,5-diethoxyaniline;hydrochloride MFCD07626530 E83775

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.44
TPSA
44.48

LogP / Solubility

WLOGP
2.49
MLOGP
2.19
XLogP3
2.49
Consensus LogP
2.39
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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