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CAS 1885-52-5 Hydroxylamine, O-[(2,6-dichlorophenyl)methyl]-, hydrochloride molecular structure lightbox
CAS RN: 1885-52-5

Hydroxylamine, O-[(2,6-dichlorophenyl)methyl]-, hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251021 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1885-52-5
  • Purity/Analytical Methods: >99.0%
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1885-52-5 / O-[(2,6-dichlorophenyl)methyl]hydroxylamine;hydrochloride

Standard CAS: 1885-52-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1885-52-5
Multi CAS
No
Molecular Formula
C7H8Cl3NO
Molecular Weight
228.500000
Exact Mass
226.967147
SMILES
C1=CC(=C(C(=C1)Cl)CON)Cl.Cl
InChI
InChI=1S/C7H7Cl2NO.ClH/c8-6-2-1-3-7(9)5(6)4-11-10;/h1-3H,4,10H2;1H
InChIKey
ZZAXSKXALNKDRJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.69
TPSA
35.25

LogP / Solubility

WLOGP
2.81
MLOGP
2.47
XLogP3
2.81
Consensus LogP
2.7
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-2.12

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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